8-carbamoylnaphthalene-1-carboxylic acid

• ChemBase ID: 81301
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: O=C(c1c2c(cccc2ccc1)C(=O)O)N
• Canonical SMILES: NC(=O)c1cccc2c1c(ccc2)C(=O)O
• InChI: InChI=1S/C12H9NO3/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H,(H2,13,14)(H,15,16)
• InChIKey: GRVIMBYDMARKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-carbamoylnaphthalene-1-carboxylic acid
• IUPAC Traditional name: 8-carbamoylnaphthalene-1-carboxylic acid
• Synonyms: 8-Carbamoylnaphthalene-1-carboxylic acid; 1,8-Naphthalic acid monoamide; 8-Carboxynaphthalene-1-carboxamide; 8-(aminocarbonyl)-1-naphthoic acid; 8-羧基萘甲酰氨

Database IDs

• CAS Number: 5811-88-1
• MDL Number: MFCD00052020
• Beilstein Number: 2213597
• PubChem SID: 162068420
• PubChem CID: 2777172

CALCULATED PROPERTIES

• Acid pKa: 3.4815843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.538468
• LogD (pH = 7.4): -1.9098704
• Log P: 1.4709457
• Molar Refractivity: 58.8428 cm^3
• Polarizability: 22.991526 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-270°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 85%