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

• ChemBase ID: 97270
• Molecular Formular: C15H11FN2O2
• Molecular Mass: 270.2584432
• Monoisotopic Mass: 270.08045582
• SMILES: N1=C(c2c(ccc(c2)F)O)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2N=C(C1)c1cc(F)ccc1O
• InChI: InChI=1S/C15H11FN2O2/c16-9-5-6-14(19)10(7-9)13-8-15(20)18-12-4-2-1-3-11(12)17-13/h1-7,19H,8H2,(H,18,20)
• InChIKey: ZFMHDLXJLIJMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351003-09-3
• MDL Number: MFCD03070537
• PubChem SID: 162083881; 24878276
• PubChem CID: 44554422

CALCULATED PROPERTIES

• Acid pKa: 8.471281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8846102
• LogD (pH = 7.4): 2.8499382
• Log P: 2.885073
• Molar Refractivity: 75.9671 cm^3
• Polarizability: 26.900427 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278-282 °C(lit.)

Safety Information

• Storage Warning: Irritant
• 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): C15H11FN2O2

DETAILS

Sigma Aldrich - 543845

Packaging
5 g in glass bottle