3-[(Phenylmethyl)amino]-1,5-pentanediol - CAS 1034082-96-6

Catalog:	BB076527
Product Name:	3-[(Phenylmethyl)amino]-1,5-pentanediol
CAS:	1034082-96-6
Synonyms:	3-(benzylamino)pentane-1,5-diol; 3-[(Phenylmethyl)amino]-1,5-pentanediol

Technical Data

IUPAC Name:	3-(benzylamino)pentane-1,5-diol
Description:	3-[(Phenylmethyl)amino]-1,5-pentanediol is an protected substituent in the synthesis of Pamapimod (P167500), a selective inhibitor of the α-isoform of p38 MAP kinase.
Molecular Weight:	209.28
Molecular Formula:	C12H19NO2
Canonical SMILES:	C1=CC=C(C=C1)CNC(CCO)CCO
InChI:	InChI=1S/C12H19NO2/c14-8-6-12(7-9-15)13-10-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2
InChI Key:	KEDIHOPFSAGTLF-UHFFFAOYSA-N
Solubility:	Methanol
Appearance:	Light Yellow Syrup
Storage:	-20°C Freezer
References:	Goldstein, D.M., et al. J. Med. Chem., 54, 2255 (2011).

Complexity:	141
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.141578849
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	209.141578849
Rotatable Bond Count:	7
Topological Polar Surface Area:	52.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7