(3S)-4-Methyl-1-pentyn-3-ol - CAS 77943-78-3

Catalog:	BB075841
Product Name:	(3S)-4-Methyl-1-pentyn-3-ol
CAS:	77943-78-3
Synonyms:	(3S)-4-methylpent-1-yn-3-ol; 1-Pentyn-3-ol, 4-methyl-, (S)-; (S)-4-Methyl-1-pentyne-3-ol; (3S)-4-Methyl-1-pentyn-3-ol

Technical Data

Computed Properties

IUPAC Name:	(3S)-4-methylpent-1-yn-3-ol
Description:	(3S)-4-Methyl-1-pentyn-3-ol is used as a reactant in the preparation of imidazo[4,5-b]pyridine compounds having both angiotensin II receptor antagonism and PPARy activating activities.
Molecular Weight:	98.14
Molecular Formula:	C6H10O
Canonical SMILES:	CC(C)C(C#C)O
InChI:	InChI=1S/C6H10O/c1-4-6(7)5(2)3/h1,5-7H,2-3H3/t6-/m1/s1
InChI Key:	UTIFIONYBLSHIL-ZCFIWIBFSA-N
References:	Bigge, Christopher F., et al. PCT Int. Appl., WO 2008084303 A1 20080717(2008).

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Complexity:	85.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	98.073164938
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	98.073164938
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1