3-amino-2-methylquinoline-4-carboxylic acid

• ChemBase ID: 82326
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(c(c(c2ccccc12)C(=O)O)N)C
• Canonical SMILES: OC(=O)c1c(N)c(C)nc2c1cccc2
• InChI: InChI=1S/C11H10N2O2/c1-6-10(12)9(11(14)15)7-4-2-3-5-8(7)13-6/h2-5H,12H2,1H3,(H,14,15)
• InChIKey: UOHNIVJCDQGCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 3-amino-2-methylquinoline-4-carboxylic acid
• Synonyms: 3-Amino-2-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 71881-80-6
• MDL Number: MFCD00065183
• PubChem SID: 162069445
• PubChem CID: 2778375

CALCULATED PROPERTIES

• Acid pKa: 4.3503804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5293131
• LogD (pH = 7.4): -1.2102528
• Log P: 1.5696809
• Molar Refractivity: 56.5274 cm^3
• Polarizability: 22.170376 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%