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

• ChemBase ID: 38927
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1ccc2c(c1)C[C@@H](N(C2)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1Cc2ccccc2C[C@@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m1/s1
• InChIKey: HFPVZPNLMJDJFB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3R)-2-(tert-butoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: (R)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Boc-D-Tic-OH; Boc-D-Tic-OH; (R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-BOC protected; Boc-L-Tic-OH; (3S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-BOC protected; Boc-(R)-1,2,3,4-tetrahydroisoquino-line-3-carboxylic acid; N-Boc-D-Tic; (R)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (R)-N-叔丁氧羰基-1,2,3,4-四氢异喹啉-3-羧酸; (R)-N-Boc-1,2,3,4-四氢异喹啉-3-羧酸

Database IDs

• CAS Number: 78879-20-6; 115962-35-1
• MDL Number: MFCD00143845; MFCD00143818
• PubChem SID: 24849034; 161002234
• PubChem CID: 688607

CALCULATED PROPERTIES

• Acid pKa: 3.9435692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98088604
• LogD (pH = 7.4): -0.6459216
• Log P: 2.5446157
• Molar Refractivity: 73.4406 cm^3
• Polarizability: 28.609812 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.104

Safety Information

• Storage Warning: IRRITANT; Irritant; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; 95%; 98%
• Empirical Formula (Hill Notation): C15H19NO4

DETAILS

Sigma Aldrich - 15046

Packaging
1 g in poly tube