5-(2-chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 243384
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(C(CC(=O)Nc2c1cccc2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1C(C)CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C12H13ClN2O2/c1-8-6-11(16)14-9-4-2-3-5-10(9)15(8)12(17)7-13/h2-5,8H,6-7H2,1H3,(H,14,16)
• InChIKey: YCPNAYAAEMIXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• Synonyms: 5-(chloroacetyl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD01099165
• PubChem SID: 164299294
• PubChem CID: 155987

CALCULATED PROPERTIES

• Acid pKa: 12.832726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2049932
• LogD (pH = 7.4): 1.2049917
• Log P: 1.2049932
• Molar Refractivity: 66.2122 cm^3
• Polarizability: 24.910257 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%