3-Aminocyclohexanol - CAS 6850-39-1

Catalog:	BB033563
Product Name:	3-Aminocyclohexanol
CAS:	6850-39-1
Synonyms:	Cyclohexanol, 3-amino-; (3-Hydroxycyclohexyl)amine; 1-Amino-3-hydroxycyclohexane

Technical Data

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Computed Properties

Related CAS:	40525-77-7 (trans-isomer)
IUPAC Name:	3-aminocyclohexan-1-ol
Molecular Weight:	115.17
Molecular Formula:	C6H13NO
Canonical SMILES:	C1CC(CC(C1)O)N
InChI:	InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2
InChI Key:	NIQIPYGXPZUDDP-UHFFFAOYSA-N
Boiling Point:	115°C at 0.5 Torr
Melting Point:	64-69°C
Purity:	≥95%
Density:	1.037±0.06 g/cm3
Solubility:	Soluble in Chloroform, Dichloromethane, Dichloro Sulfoxide, Methanol
Appearance:	Off-white to Pale Pink Solid
Storage:	Store at RT under inert atmosphere
MDL:	MFCD03790923
LogP:	0.94890

Publication Number	Title	Priority Date
CN-112341347-A	Synthetic method of ambroxol hydrochloride	20201112
WO-2021209055-A1	Imidazolinone derivative and use thereof in medicine	20200417
WO-2021210970-A1	Pyridopyrimidinone derivatives and their use as aryl hydrocarbon receptor modulators	20200417
CN-113121538-A	Furan derivative and application thereof in medicine	20191231
WO-2021136462-A1	Furan derivatives and application thereof in medicine	20191231

PMID	Publication Date	Title	Journal
21382745	20110501	Influence of OH⋯N and NH⋯O inter- and intramolecular hydrogen bonds in the conformational equilibrium of some 1,3-disubstituted cyclohexanes through NMR spectroscopy and theoretical calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	74.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	115.099714038
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	115.099714038
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1