1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 18214
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)NC(C(=O)O)Cc2c1cccc2
• Canonical SMILES: OC(=O)C1NC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C10H9NO3/c12-9-7-4-2-1-3-6(7)5-8(11-9)10(13)14/h1-4,8H,5H2,(H,11,12)(H,13,14)
• InChIKey: YXSGIZSINDRUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
• Synonyms: 1-Oxo-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid; 1-oxo-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

Database IDs

• CAS Number: 63586-82-3
• MDL Number: MFCD00483631
• PubChem SID: 160981521
• PubChem CID: 4836159

CALCULATED PROPERTIES

• Acid pKa: 3.4455261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2665988
• LogD (pH = 7.4): -2.613563
• Log P: 0.7773903
• Molar Refractivity: 49.1726 cm^3
• Polarizability: 18.51943 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false