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

• ChemBase ID: 85813
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(C(=O)O)Cc2ccccc2C1
• Canonical SMILES: OC(=O)C1NCc2c(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)
• InChIKey: BWKMGYQJPOAASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• Synonyms: 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (RS)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid; rac 3-Carboxy-1,2,3,4-tetrahydroisoquinoline; DL-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid; DL-3-Carboxy-1,2,3,4-tetrahydroisoquinoline; NSC 14794; rac 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic Acid

Database IDs

• CAS Number: 67123-97-1
• MDL Number: MFCD00191496
• PubChem SID: 162072929
• PubChem CID: 95489

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

Physical Property

• Solubility: Sodium Hydroxide; Water
• Apperance: White Solid
• Melting Point: 317 - 319°C; 358°C
• Hydrophobicity(logP): -1.194

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%