8-chloro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 279445
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c12NC(=O)CCN(c1ccc(c2)Cl)C
• Canonical SMILES: O=C1CCN(c2c(N1)cc(Cl)cc2)C
• InChI: InChI=1S/C10H11ClN2O/c1-13-5-4-10(14)12-8-6-7(11)2-3-9(8)13/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: ANMZLKNIENHOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 8-chloro-5-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• Synonyms: 8-chloro-5-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD20441547
• PubChem SID: 164335355
• PubChem CID: 21821944

CALCULATED PROPERTIES

• Acid pKa: 13.453798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.860917
• LogD (pH = 7.4): 1.8613802
• Log P: 1.8613864
• Molar Refractivity: 58.2947 cm^3
• Polarizability: 21.179096 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%