1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 90390
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1(c2c(cccc2)[nH]c1=O)C
• Canonical SMILES: Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C8H8N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
• InChIKey: PYEHNKXDXBNHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-methyl-3H-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-1-methyl-2H-benzimidazol-2-one; 3-Methyl-2(3H)-benzothiazolone; 1-methyl-1,3-dihydro-2H-benzimidazol-2-one; 3-甲基-2(3H)-苯并噻唑酮

Database IDs

• CAS Number: 2786-62-1; 1849-01-0
• MDL Number: MFCD00022914; MFCD00142654
• PubChem SID: 162077203; 24869675
• PubChem CID: 590540

CALCULATED PROPERTIES

• Acid pKa: 12.931546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1904087
• LogD (pH = 7.4): 1.1904075
• Log P: 1.1904087
• Molar Refractivity: 43.1107 cm^3
• Polarizability: 15.601609 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C; 192-196°C; 74-77 °C(lit.)
• Hydrophobicity(logP): 1.614

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H7NOS

DETAILS

Sigma Aldrich - 460281

Packaging
1 g in glass bottle