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

• ChemBase ID: 293386
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: O=C(C1NCCc2c1ccc(F)c2)O
• Canonical SMILES: OC(=O)C1NCCc2c1ccc(c2)F
• InChI: InChI=1S/C10H10FNO2/c11-7-1-2-8-6(5-7)3-4-12-9(8)10(13)14/h1-2,5,9,12H,3-4H2,(H,13,14)
• InChIKey: OXOUVNLVPPEGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 6-Fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid; 6-Fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 1260641-86-8
• MDL Number: MFCD04114844
• PubChem SID: 180678917
• PubChem CID: 53408412

CALCULATED PROPERTIES

• Acid pKa: 1.2839042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0670623
• LogD (pH = 7.4): -1.0730882
• Log P: -1.0670565
• Molar Refractivity: 48.6619 cm^3
• Polarizability: 18.640635 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%