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

• ChemBase ID: 30624
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)O)C.Cl
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)O.Cl
• InChI: InChI=1S/C11H13NO2.ClH/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);1H
• InChIKey: YROXJSKGJQOTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid hydrochloride
• Synonyms: 2-Methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid hydrochloride; 2-Methyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride

Database IDs

• CAS Number: 20335-68-6
• MDL Number: MFCD06796125
• PubChem SID: 160993931
• PubChem CID: 46736428

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%
• Empirical Formula (Hill Notation): C11H14ClNO2

DETAILS

Sigma Aldrich - CBR00945

Other Notes
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Legal Information
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