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

• ChemBase ID: 38928
• 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-/m0/s1
• InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78879-20-6
• MDL Number: MFCD00143845
• Beilstein Number: 4297114
• PubChem SID: 24849331; 161002235
• PubChem CID: 664088

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

• Optical Rotation: [α]20/D +19.0±1.5°, c = 0.7% in methanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (TLC)
• Empirical Formula (Hill Notation): C15H19NO4

DETAILS

Sigma Aldrich - B1671

Other Notes
BOC-L-苯丙氨酸的亚甲基桥衍生物

Sigma Aldrich - 15504

Other Notes
Methylene-bridged derivative of BOC-L-phenylalanine.
Packaging
1 g in poly bottle