4-(2-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 144730
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc(c(c1)C1=Nc2ccccc2NC(=O)C1)O
• Canonical SMILES: O=C1Nc2ccccc2N=C(C1)c1ccccc1O
• InChI: InChI=1S/C15H12N2O2/c18-14-8-4-1-5-10(14)13-9-15(19)17-12-7-3-2-6-11(12)16-13/h1-8,18H,9H2,(H,17,19)
• InChIKey: HUFCCRRBLQYUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-(2-hydroxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• Synonyms: 1,3-Dihydro-4-(2-hydroxyphenyl)-2H-1,5-benzodiazepin-2-one; 1,3-二氢-4-(2-羟基苯基)-2H-1,5-苯并二氮杂卓-2-酮

Database IDs

• CAS Number: 61487-06-7
• MDL Number: MFCD01961197
• PubChem SID: 162238942; 24879102
• PubChem CID: 71311121

CALCULATED PROPERTIES

• Acid pKa: 8.731098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7421129
• LogD (pH = 7.4): 2.7227004
• Log P: 2.742371
• Molar Refractivity: 75.7507 cm^3
• Polarizability: 27.213995 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-279 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H12N2O2

DETAILS

Sigma Aldrich - 550280

Packaging
1, 5 g in glass bottle