(1R)-2-[(benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 66517
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: [C@H]1(N(CCc2ccccc12)C(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c([C@@H]1C(=O)O)cccc2)OCc1ccccc1
• InChI: InChI=1S/C18H17NO4/c20-17(21)16-15-9-5-4-8-14(15)10-11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1
• InChIKey: ACQYZSFXPXXIHL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-[(benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: (1R)-2-[(benzyloxy)carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: (R)-N-Cbz-3,4-dihydro-1H-isoquinolinecarboxylic acid; (R)-N-Cbz-3,4-dihydro-1H-isoquinoline-carboxylic acid

Database IDs

• CAS Number: 151004-88-5
• MDL Number: MFCD07782024
• PubChem SID: 162032255
• PubChem CID: 40787014

CALCULATED PROPERTIES

• Acid pKa: 3.7061133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4222286
• LogD (pH = 7.4): -0.0878709
• Log P: 3.2151294
• Molar Refractivity: 84.2476 cm^3
• Polarizability: 32.65228 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%