trans-N-Boc-1,4-cyclohexanediamine - CAS 177906-48-8

Catalog:	BB013346
Product Name:	trans-N-Boc-1,4-cyclohexanediamine
CAS:	177906-48-8
Synonyms:	N-(4-aminocyclohexyl)carbamic acid tert-butyl ester; tert-butyl N-(4-aminocyclohexyl)carbamate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	tert-butyl N-(4-aminocyclohexyl)carbamate
Description:	trans-N-Boc-1,4-cyclohexanediamine (CAS# 177906-48-8) is used in the preparation of orally bioavailable and selective V1A receptor antagonist.
Molecular Weight:	214.30
Molecular Formula:	C11H22N2O2
Canonical SMILES:	CC(C)(C)OC(=O)NC1CCC(CC1)N
InChI:	InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h8-9H,4-7,12H2,1-3H3,(H,13,14)
InChI Key:	FEYLUKDSKVSMSZ-UHFFFAOYSA-N
Boiling Point:	322.1 °C at 760 mmHg
Density:	1.02 g/cm³
LogP:	2.87220

Publication Number	Title	Priority Date
CN-113493398-A	Preparation method of N-Boc-trans-cyclohexanediamine	20210811
CN-113321650-A	3-substituent-5- (substituted aryl) -7-azaindole derivative and application thereof	20210520
CN-113248481-A	EZH2 covalent irreversible inhibitor, preparation method and application thereof	20210419
CN-112574200-A	Small molecule inhibitors of BTK and/or mutant C481S of BTK	20210226
CN-112574200-B	Small molecule inhibitors of BTK and/or mutant C481S of BTK	20210226

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Related Functional Groups

Amines and Anilines

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GHS Hazard Statement:	H411 (97.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.168127949
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	214.168127949
Rotatable Bond Count:	3
Topological Polar Surface Area:	64.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3