[ CAS No. 156-87-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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Structure of 156-87-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 156-87-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 156-87-6 ]

SDS Specification

Alternatived Products of [ 156-87-6 ]

Product Details of [ 156-87-6 ]

CAS No. :	156-87-6	MDL No. :	MFCD00008223
Formula :	C₃H₉NO	Boiling Point :	-
Linear Structure Formula :	OH(CH₂)₃NH₂	InChI Key :	WUGQZFFCHPXWKQ-UHFFFAOYSA-N
M.W :	75.11	Pubchem ID :	9086
Synonyms :		Chemical Name :	3-Aminopropan-1-ol

Calculated chemistry of [ 156-87-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.4
TPSA :	46.25 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.53
Solubility :	256.0 mg/ml ; 3.4 mol/l
Class :	Highly soluble
Log S (Ali) :	0.64
Solubility :	328.0 mg/ml ; 4.36 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.03
Solubility :	70.3 mg/ml ; 0.935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 156-87-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 156-87-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 156-87-6 ]
Downstream synthetic route of [ 156-87-6 ]

[ 156-87-6 ] Synthesis Path-Upstream 1~1

1
[ 156-87-6 ]
[ 186692-41-1 ]
[ 189232-42-6 ]

Reference： [1] Patent: US6221873, 2001, B1,

[ 156-87-6 ] Synthesis Path-Downstream 1~13

1
[ 1194-21-4 ]
[ 156-87-6 ]
2-Amino-6-(3-hydroxy-propylamino)-3H-pyrimidin-4-one [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1985,vol. 28,p. 1870 - 1874

2
[ 15513-48-1 ]
[ 156-87-6 ]
3-(2,6-Dimethyl-3-nitro-pyridin-4-ylamino)-propan-1-ol [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,1989,vol. 24,p. 227 - 232

3
[ 40106-98-7 ]
[ 156-87-6 ]
3-(5-Nitro-quinolin-4-ylamino)-propan-1-ol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 1381 - 1390

4
[ 63521-92-6 ]
[ 156-87-6 ]
N-(3-hydroxypropyl)pent-4-enamide [ No CAS ]

Reference： [1]Chemical Communications,1999,p. 1341 - 1342

5
[ 108-44-1 ]
[ 156-87-6 ]
[ 612-60-2 ]
[ 7661-55-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1999,vol. 36,p. 1175 - 1178

6
[ 2314-36-5 ]
[ 156-87-6 ]
2,6-Dichloro-4-[(E)-3-hydroxy-propylimino]-methyl}-phenol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 3134 - 3146

7
[ 1005-38-5 ]
[ 156-87-6 ]
3-(6-amino-2-methylsulfanyl-pyrimidin-4-ylamino)-propan-1-ol [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 4737 - 4741

8
[ 99-08-1 ]
[ 156-87-6 ]
[ 612-60-2 ]
[ 7661-55-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,2002,vol. 39,p. 291 - 294

9
[ 81765-97-1 ]
[ 156-87-6 ]
[ 294653-48-8 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,2007,vol. 55,p. 776 - 779

10
[ 117-78-2 ]
[ 56602-33-6 ]
[ 156-87-6 ]
[ 312731-66-1 ]

Yield	Reaction Conditions	Operation in experiment
57%	In water; N,N-dimethyl-formamide;	Example 3 Preparation of N-(3-hydroxypropyl)-2-anthraquinonecarboxamide (2) To a stirred suspension of <strong>[117-78-2]anthraquinone-2-carboxylic acid</strong> (Aldrich, 10.00 g, 39.64 mmol) in DMF (130 ml), was added (benzotriazol-1-yloxy)tris(dimethylamino)-phosphonium hexafluorophosphate (17.54 g, 39.66 mmol) and trethylamine (11.05 ml, 79.28 mmol). The resulting mixture (initially a clear green solution) was stirred at room temperature for 10 min. before dropwise addition of 3-amino-1-propanol (3.34 ml, 43.67 mmol). The reaction mixture (clear brown solution) was stirred at room temperature in the dark for 17 hours. The solution was poured in a thin stream into water (300 ml) containing some ice. The precipitated material was isolated by filtration and recrystallized from boiling 96percent ethanol (ca. 200 ml) and gave the title compound 2 as a bright yew solid (6.93 g, 57percent yield). 1H NMR (250 MHz, DMSO-d6) delta: 1.74 (2H, quintet, J=6.52 Hz, CH2), 3.25-3.44 (2H, m, CH2), 3.50 (2H, broad t, J=5.80 Hz, CH2), 4.53 (1H, broad s, OH), 7.76-8.00 (2H, m, Ar), 8.04-8.36 (4H, m, Ar), 8.56 (1H, d, J=1.55 Hz, Ar), 8.89 (1H, t, J=5.42 Hz, NH). 13C NMR (250 MHz, DMSO-d6) delta: 32.32, 36.96, 58.68, 125.50, 126.83, 126.85, 127.05, 132.79, 133.04, 133.08, 134.45, 134.66, 139.49, 164.62, 182.11.

Reference： [1]Patent: US6531591,2003,B1

11
[ 349-02-0 ]
[ 156-87-6 ]
4-((3-hydroxypropyl)amino)-3-nitrobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 90℃; for 5h;	A solution of <strong>[349-02-0]4-fluoro-3-nitrobenzamide</strong> (50 mg, 1.3 mmol) ini-PrOH (5 ml) was treated with DIPEA (0.14 ml, 3.8 mmol) and 3-aminopropan-1-ol(0.05 ml, 3.8 mmol). After stirring at 90oC for 5 h, solvent was removed under reduced pressure to give a crude product which was purified by column chromatography (SiO2, CH2Cl2:MeOH:NH4OH:H2O = 80:20:1:1) to give5bas a yellow powder (54 mg, 0.23 mmol, 84% yield);1H NMR (400 MHz, (CD3)2SO) delta (ppm) 8.69 (s, 1H), 8.58 (br s, 1H), 8.04 (d,J= 8.2 Hz, 1H), 8.03 (s, 1H), 7.31 (br s, 1H), 7.11 (d,J= 8.9 Hz, 1H), 4.76 (br s, 1H), 3.58-3.57 (m, 2H), 3.50-3.49 (m, 2H), 1.83-1.80 (m, 2H).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 3213 - 3215

12
[ 16427-44-4 ]
[ 156-87-6 ]
[ 54093-33-3 ]

Yield	Reaction Conditions	Operation in experiment
47%	In tetrahydrofuran; for 8h;Reflux;	1.54 g of ethylene glycol monomethyl ether protected with Ms 24-2 (0.01 mol) and 7.5 g of amino-n-propanol 24-3 (0.1 mol) was dissolved in 30 mL of anhydrous tetrahydrofuran, and the mixture was reacted under refluxing for 8 hours. The reaction solution was washed with water and concentrated to obtain the crude target product 24-4. The crude product was dissolved in dichloromethane (30 mL), an appropriate amount of silica gel was added and the sample was stirred, spin-dried under reduced pressure and directly placed on a silica gel column for column chromatographic purification, with an eluent solution (dichloromethane:methanol=20/1-5/1) to obtain 0.63 g of the target product 24-4 as a pale yellow liquid, yield 47%. LC-MS: m/z=134[M+H]+.

Reference： [1]Patent: US2017/2028,2017,A1 .Location in patent: Paragraph 0162; 0164

13
[ 5926-51-2 ]
[ 156-87-6 ]
C₇H₈BrNO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%		Weigh 0.6mmol 2,3- dimethyl maleic anhydride to a three neck round bottom flask, and dissolved in 10ml of acetone, 0.5mmol the propanolamine is dissolved by acetone 10ml was slowly dropped into a constant pressure funnel neck flask , magnetic stirring, at room temperature IH after the reaction, the acetone solvent was removed by rotary evaporation, 15ml of toluene as a solvent instead, 0.02g of anhydrous sodium acetate were added to the reaction system, 0.2ml of triethylamine, 0.05 g of hydroquinone was slowly 115 deg.] C the reaction was warmed to reflux for 2.5h, the reaction is tracked by thin layer chromatography on silica gel.After the reaction was cooled to room temperature, the solvent was removed by rotary evaporation, to obtain a concentrate, the concentrate was subjected to silica gel column chromatography (eluent: VPetroleum ether: VEthyl acetate= 12: 1), and collecting the target fluid, the rotation solvent in vacuo to give the desired product.Yield 20percent.

Reference： [1]Patent: CN107162950,2017,A .Location in patent: Paragraph 0111-0113

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Isomers

Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Swern Oxidation ? Ugi Reaction

Historical Records

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[ 156-87-6 ]

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P322
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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H202	Explosive; severe projection hazard
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
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H341	Suspected of causing genetic defects
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 156-87-6 ] {[proInfo.proName]}

Quality Control of [ 156-87-6 ]

Related Doc. of [ 156-87-6 ]

Product Details of [ 156-87-6 ]

Calculated chemistry of [ 156-87-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 156-87-6 ]

Application In Synthesis of [ 156-87-6 ]

[ 156-87-6 ] Synthesis Path-Upstream 1~1

[ 156-87-6 ] Synthesis Path-Downstream 1~13

Technical Information

Related Functional Groups of [ 156-87-6 ]

Aliphatic Chain Hydrocarbons

Alcohols

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 156-87-6 ]