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

• ChemBase ID: 799696
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: c1(cc2c(cc1)CCNC2C(=O)O)F
• Canonical SMILES: OC(=O)C1NCCc2c1cc(F)cc2
• InChI: InChI=1S/C10H10FNO2/c11-7-2-1-6-3-4-12-9(10(13)14)8(6)5-7/h1-2,5,9,12H,3-4H2,(H,13,14)
• InChIKey: NOWDBACTAQQIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 7-Fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylic acid

Database IDs

• CAS Number: 1260641-74-4

CALCULATED PROPERTIES

• Acid pKa: 1.2799448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0670022
• LogD (pH = 7.4): -1.0742627
• Log P: -1.066985
• Molar Refractivity: 48.6619 cm^3
• Polarizability: 18.64025 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%