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

• ChemBase ID: 811243
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(cc2c(cc1)CCNC2C(=O)O)C
• Canonical SMILES: Cc1cc2C(NCCc2cc1)C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-7-2-3-8-4-5-12-10(11(13)14)9(8)6-7/h2-3,6,10,12H,4-5H2,1H3,(H,13,14)
• InChIKey: YPMTUHZNKPXWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 7-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• Synonyms: 7-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 1260639-77-7

CALCULATED PROPERTIES

• Acid pKa: 1.8998914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6957771
• LogD (pH = 7.4): -0.6993104
• Log P: -0.6958155
• Molar Refractivity: 53.4867 cm^3
• Polarizability: 20.682234 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%