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

• ChemBase ID: 293381
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: O=C(C1NCCc2c1ccc(Br)c2)O
• Canonical SMILES: OC(=O)C1NCCc2c1ccc(c2)Br
• InChI: InChI=1S/C10H10BrNO2/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: LOEFNPKFRHLLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260643-32-0
• MDL Number: MFCD04114846
• PubChem SID: 180678912
• PubChem CID: 53408373

CALCULATED PROPERTIES

• Molar Refractivity: 56.0683 cm^3
• Polarizability: 21.78768 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 0.6872638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4412992
• LogD (pH = 7.4): -0.44622976
• Log P: -0.44126788

PROPERTIES

Product Information

• Purity: 95+%; 98%