2-(2H-1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

2-(2H-1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

CAS: 904815-53-8

Formula: C16H16N2O2

SMILES: C1OC2=C(O1)C=C(C=C2)C1CCNC2=C(N1)C=CC=C2

IUPAC: 2-(2H-1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

InChI: InChI=1/C16H16N2O2/c1-2-4-14-13(3-1)17-8-7-12(18-14)11-5-6-15-16(9-11)20-10-19-15/h1-6,9,12,17-18H,7-8,10H2

Composition: C (71.62%), H (6.01%), N (10.44%), O (11.93%)

Molar Mass: 268.316

Atom Count: 36

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	268.121177763
Formal Charge	0
FSP3	0.25
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	ODCYKHDOEVDMMH-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	79.39
Topological Polar Surface Area	42.52
Polarizability	29.46
Ring Count	4
Rotatable Bond Count	1

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