(S)-1-Cbz-3-methylpiperazine - CAS 612493-87-5

Catalog:	BB031014
Product Name:	(S)-1-Cbz-3-methylpiperazine
CAS:	612493-87-5
Synonyms:	(3S)-3-methyl-1-piperazinecarboxylic acid (phenylmethyl) ester; benzyl (3S)-3-methylpiperazine-1-carboxylate

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Computed Properties

IUPAC Name:	benzyl (3S)-3-methylpiperazine-1-carboxylate
Description:	(S)-1-Cbz-3-methylpiperazine (CAS# 612493-87-5) is a useful research chemical.
Molecular Weight:	234.29
Molecular Formula:	C13H18N2O2
Canonical SMILES:	CC1CN(CCN1)C(=O)OCC2=CC=CC=C2
InChI:	InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1
InChI Key:	JRPIQMPFKMFAOX-NSHDSACASA-N
Boiling Point:	167 °C
Density:	1.1 g/cm³
Appearance:	Yellow clear viscous liquid
LogP:	1.88360

Publication Number	Title	Priority Date
US-2021315896-A1	Indazole based compounds and associated methods of use	20200321
WO-2021194879-A1	Indazole based compounds and associated methods of use	20200321
WO-2021127404-A1	Tricyclic pyridones and pyrimidones	20191220
WO-2021116178-A1	Pyrazolotriazines	20191211
WO-2021087112-A1	Condensed bi-heterocycles as inhibiting agents for bruton's tyrosine kinase	20191030

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GHS Hazard Statement:	H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	252
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	234.136827821
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.136827821
Rotatable Bond Count:	3
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4