[ CAS No. 180683-64-1 ] {[proInfo.proName]}

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2D 3D

Structure of 180683-64-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 180683-64-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 180683-64-1 ]

SDS Specification

Alternatived Products of [ 180683-64-1 ]

Product Details of [ 180683-64-1 ]

CAS No. :	180683-64-1	MDL No. :	MFCD08460986
Formula :	C₁₁H₂₂N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKVIZYGPJIWKOS-IUCAKERBSA-N
M.W :	214.30	Pubchem ID :	1514391
Synonyms :		Chemical Name :	tert-Butyl ((1S,2S)-2-aminocyclohexyl)carbamate

Calculated chemistry of [ 180683-64-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.1
TPSA :	64.35 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.93 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.14 mg/ml ; 0.00534 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	4.42 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Safety of [ 180683-64-1 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 180683-64-1 ]

* 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 [ 180683-64-1 ]

[ 180683-64-1 ] Synthesis Path-Downstream 1~16

1
[ 4755-77-5 ]
[ 180683-64-1 ]
[ 910117-05-4 ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6451 - 6458

2
[ 180683-64-1 ]
{(1S,2S)-2-[((S)-4-Isopropyl-4,5-dihydro-oxazole-2-carbonyl)-amino]-cyclohexyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6451 - 6458

3
[ 180683-64-1 ]
{(1S,2S)-2-[((S)-1-Hydroxymethyl-2-methyl-propylaminooxalyl)-amino]-cyclohexyl}-carbamic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6451 - 6458

4
[ 180683-64-1 ]
Toluene-4-sulfonic acid (S)-2-[((1S,2S)-2-tert-butoxycarbonylamino-cyclohexylaminooxalyl)-amino]-3-methyl-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2006,vol. 71,p. 6451 - 6458

5
[ 180683-64-1 ]
3-((E)-Styryl)-octahydro-quinoxalin-2-one [ No CAS ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 9607 - 9611

6
[ 180683-64-1 ]
C₅₄H₇₃N₉O₂ [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1997,vol. 119,p. 9385 - 9392

7
[ 180683-64-1 ]
[[2-(4-Benzyloxycarbonylamino-2-oxo-2H-pyrimidin-1-yl)-acetyl]-((1S,2S)-2-tert-butoxycarbonylamino-cyclohexyl)-amino]-acetic acid [ No CAS ]