3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl butanoate

• ChemBase ID: 131983
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: CCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C
• Canonical SMILES: CCCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C23H23NO3/c1-4-7-22(25)27-21-14-18-9-6-5-8-17(18)13-19(21)23(26)24-20-11-10-15(2)12-16(20)3/h5-6,8-14H,4,7H2,1-3H3,(H,24,26)
• InChIKey: OSBXUQZQTBGULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl butanoate
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)carbamoyl]naphthalen-2-yl butanoate
• Synonyms: Naphthol AS-MX butyrate; 萘酚 AS-MX 丁酸酯

Database IDs

• CAS Number: 137629-33-5
• MDL Number: MFCD00133652
• PubChem SID: 162226260; 24897576
• PubChem CID: 3672370

CALCULATED PROPERTIES

• Acid pKa: 11.7517395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8338156
• LogD (pH = 7.4): 5.8337975
• Log P: 5.8338156
• Molar Refractivity: 108.4844 cm^3
• Polarizability: 42.113697 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• 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
• Storage Temperature: -20°C