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

• ChemBase ID: 118920
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: c12C(C(=O)O)NCCc1ccc(c2)Br
• Canonical SMILES: OC(=O)C1NCCc2c1cc(Br)cc2
• InChI: InChI=1S/C10H10BrNO2/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: NCUGWXAJTCNZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 7-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid hydrochloride; 7-BROMO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 1260640-00-3
• MDL Number: MFCD11506135
• PubChem SID: 162102836
• PubChem CID: 53408462

CALCULATED PROPERTIES

• Acid pKa: 0.66303736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44130245
• LogD (pH = 7.4): -0.44659966
• Log P: -0.44126722
• Molar Refractivity: 56.0683 cm^3
• Polarizability: 21.78758 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.054

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl