[ CAS No. 16369-05-4 ] {[proInfo.proName]}

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2D 3D

Structure of 16369-05-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16369-05-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 16369-05-4 ]

SDS Specification

Alternatived Products of [ 16369-05-4 ]

Product Details of [ 16369-05-4 ]

CAS No. :	16369-05-4	MDL No. :	MFCD00004730
Formula :	C₅H₁₃NO	Boiling Point :	-
Linear Structure Formula :	NH₂CH(CH(CH₃)₂)CH₂OH	InChI Key :	-
M.W :	103.16	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 16369-05-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	7
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 :	30.02
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	0.3

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	46.3 mg/ml ; 0.449 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	31.0 mg/ml ; 0.3 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.15
Solubility :	73.4 mg/ml ; 0.711 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 16369-05-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 16369-05-4 ]

* 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.

Downstream synthetic route of [ 16369-05-4 ]

[ 16369-05-4 ] Synthesis Path-Downstream 1~2

1
[ 16369-05-4 ]
[ 24424-99-5 ]
[ 169556-48-3 ]

Yield	Reaction Conditions	Operation in experiment
73%	With sodium hydroxide; In tetrahydrofuran; at 20℃; for 24h;Cooling with ice;	To a magneticallystirred solution of valinol (4d, 2.0 g, 19.4 mmol) and 1 N NaOH (19.4 mL) inTHF (25 mL) in an ice bath, a solution of Boc2O (5.08 g, 23.3 mmol)in 15 mL of THF was added dropwise. The mixture reaction was stirred at roomtemperature for 24 h. Then, the solvent was evaporated under reduced pressureand the residue collected with EtOAc and washed with water and brine, dried (Na2SO4),and evaporated under vacuum to give 3.7 g of a white solid which wasrecrystalized from EtOAc/hexane to afford 2.85 g (73 %) of white crystals: mp 71-72 C; IR (KBr): 3419 (NH), 3274 (OH), 1683(CO); 1H NMR: delta 0.91 (d, J = 6.6Hz, 3H, CH3CHCH3),0.93 (d, J = 6.6 Hz, 3H, CH3CHCH3)1.42 (s, 9H, C(CH3)3),1.75-1.85 (m, 1H, CH(CH3)2),2.72-2.81 (m, 1H, exch D2O, OH), 3.35-3.45 (m, 1H, CH2CH),3.52-3.72 (m, 2H, CH2CH), 4.73 (d, J = 8.5 Hz, 2H,NH); 13C NMR: delta 18.7 (1C),19.7 (1C), 41.6 (1C), 28.6 (3C), 58.3 (1C), 64.3 (1C), 79.7 (1C), 157.1(1C); GC-MS (70 eV) m/z (%) 385 (M+ -31, 23), 57 (100); Anal.Calcd for (C10H21NO3): C, 59.08; H, 10.41; N,6.89. Found: C,59.54; H, 10.08; N, 6.98.

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 121,p. 300 - 307
[2]Advanced Synthesis and Catalysis,2009,vol. 351,p. 563 - 568
[3]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 3140 - 3144

2
[ 16369-05-4 ]
[ 20026-96-4 ]
C₁₄H₁₆ClNO₂ [ No CAS ]

Reference： [1]RSC Advances,2017,vol. 7,p. 30376 - 30379

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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 ? 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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[ 16369-05-4 ]

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Application In Synthesis of [ 16369-05-4 ]

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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H205	May mass explode in fire
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H222	Extremely flammable aerosol
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H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H310	Fatal in contact with skin
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 16369-05-4 ] {[proInfo.proName]}

Quality Control of [ 16369-05-4 ]

Related Doc. of [ 16369-05-4 ]

Product Details of [ 16369-05-4 ]

Calculated chemistry of [ 16369-05-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 16369-05-4 ]

Application In Synthesis of [ 16369-05-4 ]

[ 16369-05-4 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 16369-05-4 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 16369-05-4 ]