1-[(4-methoxyphenyl)methyl]-1,4-diazepane - CAS 61903-26-2

Catalog:	BB031315
Product Name:	1-[(4-methoxyphenyl)methyl]-1,4-diazepane
CAS:	61903-26-2
Synonyms:	1-[(4-methoxyphenyl)methyl]-1,4-diazepane; 1-[(4-methoxyphenyl)methyl]-1,4-diazepane

Technical Data

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Computed Properties

IUPAC Name:	1-[(4-methoxyphenyl)methyl]-1,4-diazepane
Description:	1-[(4-methoxyphenyl)methyl]-1,4-diazepane (CAS# 61903-26-2) is a useful research chemical.
Molecular Weight:	220.316
Molecular Formula:	C13H20N2O
Canonical SMILES:	COC1=CC=C(C=C1)CN2CCCNCC2
InChI:	InChI=1S/C13H20N2O/c1-16-13-5-3-12(4-6-13)11-15-9-2-7-14-8-10-15/h3-6,14H,2,7-11H2,1H3
InChI Key:	YEOXLCZSXSVSCH-UHFFFAOYSA-N
MDL:	MFCD03407497
LogP:	1.75720

Publication Number	Title	Priority Date
EP-1678185-A1	2,3-dihydro-6-nitroimidazo [2,1-b] oxazole compounds for the treatment of tuberculosis	20031031
EP-1678185-B1	2,3-dihydro-6-nitroimidazo [2,1-b] oxazole compounds for the treatment of tuberculosis	20031031
US-2008119478-A1	2,3-Dihydro-6-Nitroimidazo (2,1-b) Oxazole Compounds for the Treatment of Tuberculosis	20031031
US-8163753-B2	2,3-dihydro-6-nitroimidazo (2,1-b) oxazole compounds for the treatment of tuberculosis	20031031
WO-2005042542-A1	2,3-dihydro-6-nitroimidazo (2,1-b) oxazole compounds for the treatment of tuberculosis	20031031

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	190
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.157563266
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	220.157563266
Rotatable Bond Count:	3
Topological Polar Surface Area:	24.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4