(3S)-2-[(tert-butoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 38997
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: c1c(cc2c(c1)C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)O)O
• Canonical SMILES: O=C(N1Cc2cc(O)ccc2C[C@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO5/c1-15(2,3)21-14(20)16-8-10-6-11(17)5-4-9(10)7-12(16)13(18)19/h4-6,12,17H,7-8H2,1-3H3,(H,18,19)/t12-/m0/s1
• InChIKey: ZJYIVHWYSNWCSX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(tert-butoxy)carbonyl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-(tert-butoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: Boc-7-hydroxy-(S)-1,2,3,4-tetrahydroisoquinoline-3 -carboxylic acid

Database IDs

• CAS Number: 142335-42-0
• MDL Number: MFCD00671683
• PubChem SID: 161002304
• PubChem CID: 6712312

CALCULATED PROPERTIES

• Acid pKa: 3.684353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4270725
• LogD (pH = 7.4): -1.0751277
• Log P: 2.2410505
• Molar Refractivity: 75.4215 cm^3
• Polarizability: 29.252956 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false