(S)-(+)-2-Amino-1-hexanol - CAS 80696-29-3

Catalog:	BB036538
Product Name:	(S)-(+)-2-Amino-1-hexanol
CAS:	80696-29-3
Synonyms:	(2S)-2-amino-1-hexanol; (2S)-2-aminohexan-1-ol

Technical Data

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Computed Properties

IUPAC Name:	(2S)-2-aminohexan-1-ol
Description:	(S)-(+)-2-Amino-1-hexanol (CAS# 80696-29-3) is used as a reactant in the synthesis of novel pyrimidine TLR7/8 dual agonists to treat hepatitis B.
Molecular Weight:	117.19
Molecular Formula:	C6H15NO
Canonical SMILES:	CCCCC(CO)N
InChI:	InChI=1S/C6H15NO/c1-2-3-4-6(7)5-8/h6,8H,2-5,7H2,1H3/t6-/m0/s1
InChI Key:	DPEOTCPCYHSVTC-LURJTMIESA-N
Boiling Point:	216-218 °C (lit.)
MDL:	MFCD02683226
LogP:	1.19650

Publication Number	Title	Priority Date
WO-2020255038-A1	Combination of hepatitis b virus (hbv) vaccines and pyridopyrimidine derivatives	20190618
US-2020299283-A1	Compounds and methods of use	20190227
TW-202045480-A	Compounds and methods of use	20190227
US-11040964-B2	Compounds and methods of use	20190227
US-2019263802-A1	Compounds and method of use	20180228

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	47.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	117.115364102
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	117.115364102
Rotatable Bond Count:	4
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5