6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole

• ChemBase ID: 33139
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(nc2c(o1)cc(cc2)Cl)N1CCCNCC1
• Canonical SMILES: Clc1ccc2c(c1)oc(n2)N1CCNCCC1
• InChI: InChI=1S/C12H14ClN3O/c13-9-2-3-10-11(8-9)17-12(15-10)16-6-1-4-14-5-7-16/h2-3,8,14H,1,4-7H2
• InChIKey: UOYWZGNXQWELDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole
• Synonyms: 6-Chloro-2-(1,4-diazepan-1-yl)-1,3-benzoxazole

Database IDs

• MDL Number: MFCD09701632
• PubChem SID: 160996446
• PubChem CID: 25219085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9208399
• LogD (pH = 7.4): 0.23188542
• Log P: 2.2402353
• Molar Refractivity: 67.0506 cm^3
• Polarizability: 26.831095 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false