3-hydroxy-N-(2-methylphenyl)anthracene-2-carboxamide

• ChemBase ID: 131689
• Molecular Formular: C22H17NO2
• Molecular Mass: 327.37588
• Monoisotopic Mass: 327.12592879
• SMILES: Cc1ccccc1NC(=O)c1cc2cc3ccccc3cc2cc1O
• Canonical SMILES: O=C(c1cc2cc3ccccc3cc2cc1O)Nc1ccccc1C
• InChI: InChI=1S/C22H17NO2/c1-14-6-2-5-9-20(14)23-22(25)19-12-17-10-15-7-3-4-8-16(15)11-18(17)13-21(19)24/h2-13,24H,1H3,(H,23,25)
• InChIKey: XCDIDHPTOCAKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(2-methylphenyl)anthracene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(2-methylphenyl)anthracene-2-carboxamide
• Synonyms: Naphthol AS-GR; 纳夫妥 AS-GR; 色酚 AS-GR

Database IDs

• CAS Number: 1830-77-9
• EC Number: 217-387-9
• MDL Number: MFCD00055881
• PubChem SID: 162225966
• PubChem CID: 74593
• Color Index Number: 37585

CALCULATED PROPERTIES

• Acid pKa: 7.693677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.25119
• LogD (pH = 7.4): 5.0770946
• Log P: 5.25394
• Molar Refractivity: 101.514 cm^3
• Polarizability: 40.466225 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - N3375

Quality
Purified