2-(1-Tetrazolyl)benzylamine - CAS 449756-94-9

Catalog:	BB025735
Product Name:	2-(1-Tetrazolyl)benzylamine
CAS:	449756-94-9
Synonyms:	[2-(1-tetrazolyl)phenyl]methanamine; [2-(tetrazol-1-yl)phenyl]methanamine

Technical Data

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Computed Properties

IUPAC Name:	[2-(tetrazol-1-yl)phenyl]methanamine
Description:	2-(1-Tetrazolyl)benzylamine (CAS# 449756-94-9) is a useful research chemical.
Molecular Weight:	175.19
Molecular Formula:	C8H9N5
Canonical SMILES:	C1=CC=C(C(=C1)CN)N2C=NN=N2
InChI:	InChI=1S/C8H9N5/c9-5-7-3-1-2-4-8(7)13-6-10-11-12-13/h1-4,6H,5,9H2
InChI Key:	KAPGCSIVXSTJOS-UHFFFAOYSA-N
LogP:	0.82130

Publication Number	Title	Priority Date
CN-108190863-B	Preparation method of nitrogen-doped carbon nanohorn	20180302
TW-200911787-A	New aza-bicyclohexane compounds useful as inhibitors of thrombin	20070703
AU-2005317886-A1	1,6 - substituted (3R,6R) -3- (2,3-dihydro-1H-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223
CA-2591827-A1	1,6 - substituted (3r,6r) -3- (2,3-dihydro-1h-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223
EP-1831183-A1	1,6-substituted (3r,6r)-3-(2,3-dihydro-1h-inden-2-yl)-2,5-piperazinedione derivatives as oxytocin receptor antagonists for the treatment of pre-term labour, dysmenorrhea and endometriosis	20041223

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Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.08579531
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	175.08579531
Rotatable Bond Count:	2
Topological Polar Surface Area:	69.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1