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

• ChemBase ID: 25276
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
• InChIKey: SKFOSDNQLGCEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; 2-METHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 54329-54-3
• MDL Number: MFCD05667936
• PubChem SID: 160988583
• PubChem CID: 3157491

CALCULATED PROPERTIES

• Acid pKa: 1.6592296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.083449
• LogD (pH = 7.4): -1.0890348
• Log P: -1.0835121
• Molar Refractivity: 53.7402 cm^3
• Polarizability: 20.836498 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds