2-Benzyl-1,3-propanediol - CAS 2612-30-8

Technical Data

IUPAC Name:	2-benzylpropane-1,3-diol
Description:	2-Benzyl-1,3-propanediol is used as a reagent in the asymmetric synthesis of pseudosymmetric sulfoximine inhibitors against HIV-1 protease. Also used as a reagent in the synthesis of N-(3-acyloxy-2-benzylpropyl)-N'-(4-hydroxy-3-methoxybenzyl)thiourea derivatives as potent vanilloid receptor agonists and analgesics.
Molecular Weight:	166.22
Molecular Formula:	C10H14O2
Canonical SMILES:	C1=CC=C(C=C1)CC(CO)CO
InChI:	InChI=1S/C10H14O2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChI Key:	LODRGECCKZZTEQ-UHFFFAOYSA-N
References:	Lee, J., et al. Bioorg. Med. Chem., 9, 19 (2001); Lu, D., et al. Bioorg. Med. Chem., 18, 2037 (2010).

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	104
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.099379685
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.099379685
Rotatable Bond Count:	4
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1