2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]acetic acid

• ChemBase ID: 273219
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1(C(=O)NCC(=O)O)Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)CNC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C12H14N2O3/c15-11(16)7-13-12(17)14-6-5-9-3-1-2-4-10(9)8-14/h1-4H,5-8H2,(H,13,17)(H,15,16)
• InChIKey: SDKBFRSMGTTWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]acetic acid
• IUPAC Traditional name: (3,4-dihydro-1H-isoquinoline-2-carbonylamino)acetic acid
• Synonyms: 2-[(1,2,3,4-tetrahydroisoquinolin-2-yl)carbonylamino]acetic acid

Database IDs

• MDL Number: MFCD10011461
• PubChem SID: 164329129
• PubChem CID: 28507716

CALCULATED PROPERTIES

• Acid pKa: 3.8839471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0716329
• LogD (pH = 7.4): -2.6722717
• Log P: 0.54953927
• Molar Refractivity: 61.8395 cm^3
• Polarizability: 23.539885 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%