2-(Aminomethyl)-1-Cbz-pyrrolidine - CAS 119020-03-0

Catalog:	BB004368
Product Name:	2-(Aminomethyl)-1-Cbz-pyrrolidine
CAS:	119020-03-0
Synonyms:	2-(aminomethyl)-1-pyrrolidinecarboxylic acid (phenylmethyl) ester; benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	benzyl 2-(aminomethyl)pyrrolidine-1-carboxylate
Description:	2-(Aminomethyl)-1-Cbz-pyrrolidine (CAS# 119020-03-0) is a useful research chemical.
Molecular Weight:	234.29
Molecular Formula:	C13H18N2O2
Canonical SMILES:	C1CC(N(C1)C(=O)OCC2=CC=CC=C2)CN
InChI:	InChI=1S/C13H18N2O2/c14-9-12-7-4-8-15(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,14H2
InChI Key:	NQGRCKNDDGCZPV-UHFFFAOYSA-N
Boiling Point:	370.5 °C at 760 mmHg
Density:	1.155 g/cm³
LogP:	2.38450

Publication Number	Title	Priority Date
EP-0421441-A2	Pantothenic acid derivatives	19891006
EP-0421441-B1	Pantothenic acid derivatives	19891006
US-5120738-A	Pantothenic acid derivatives	19891006

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	252
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
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:	4
Topological Polar Surface Area:	55.6
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2