3-amino-3-cyclohexyl-propan-1-ol - CAS 109647-95-2

Name: 3-amino-3-cyclohexyl-propan-1-ol
Brand: BOC Sciences
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Catalog:	BB002526
Product Name:	3-amino-3-cyclohexyl-propan-1-ol
CAS:	109647-95-2
Synonyms:	3-amino-3-cyclohexyl-1-propanol; 3-amino-3-cyclohexylpropan-1-ol

Technical Data

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Computed Properties

IUPAC Name:	3-amino-3-cyclohexylpropan-1-ol
Description:	3-amino-3-cyclohexyl-propan-1-ol (CAS# 109647-95-2) is used in the synthesis of cyclic isothioureas as novel NPY Y1 receptor antagonists.
Molecular Weight:	157.25
Molecular Formula:	C9H19NO
Canonical SMILES:	C1CCC(CC1)C(CCO)N
InChI:	InChI=1S/C9H19NO/c10-9(6-7-11)8-4-2-1-3-5-8/h8-9,11H,1-7,10H2
InChI Key:	INIIZXNMNKIITF-UHFFFAOYSA-N
Boiling Point:	282.7 °C at 760 mmHg
Density:	0.984 g/cm³
Storage:	Sealed in dry, Store in freezer, under -20 °C
MDL:	MFCD03412684
LogP:	1.97670

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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

Publication Number	Title	Priority Date
AU-2015362700-A1	Indole and azaindoles derivatives and their use in neurodegenerative diseases	20141215
AU-2015362700-B2	Indole and azaindoles derivatives and their use in neurodegenerative diseases	20141215
CA-2967694-A1	Indole and azaindoles derivatives and their use in neurodegenerative diseases	20141215
EP-3233841-A1	Indole and azaindoles derivatives and their use in neurodegenerative diseases	20141215
US-10323000-B2	Indole derivatives and their use in neurodegenerative diseases	20141215

Complexity:	99.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.146664230
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	157.146664230
Rotatable Bond Count:	3
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4