(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 797272
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(cc1)C[C@H](NC2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1
• InChIKey: BWKMGYQJPOAASG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: (S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 74163-81-8

CALCULATED PROPERTIES

• Acid pKa: 1.8478861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2092154
• LogD (pH = 7.4): -1.213396
• Log P: -1.2092786
• Molar Refractivity: 48.4455 cm^3
• Polarizability: 18.996552 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%