(3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 39017
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c1ccc2c(c1)C[C@H](N(C2)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO4/c27-24(28)23-13-16-7-1-2-8-17(16)14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m0/s1
• InChIKey: LIRBCUNCXDZOOU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3S)-2-[(9H-fluoren-9-ylmethoxy)carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: Fmoc-D-Tic-OH; (R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid, N-FMOC protected; (S)-N-Fmoc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Fmoc-Tic-OH; Fmoc-(S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; Fmoc-Tic-OH; (S)-N-Fmoc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid; (S)-N-芴甲氧羰基-1,2,3,4-四氢异喹啉-3-羧酸; (S)-N-Fmoc-1,2,3,4-四氢异喹啉-3-羧酸

Database IDs

• CAS Number: 136030-33-6; 130309-33-0
• MDL Number: MFCD00144345; MFCD00144368
• Beilstein Number: 4827574
• PubChem SID: 24871323; 161002324
• PubChem CID: 978341

CALCULATED PROPERTIES

• Acid pKa: 3.7727962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9480731
• LogD (pH = 7.4): 1.4018823
• Log P: 4.676547
• Molar Refractivity: 112.6474 cm^3
• Polarizability: 44.70569 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +26.0±3.0°, c = 1% in methanol; +26.0 (c=1 in methanol)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• 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% (HPLC); 95%
• Empirical Formula (Hill Notation): C25H21NO4

DETAILS

Sigma Aldrich - F9420

Linkage
FMOC-L-苯丙氨酸的桥类似物

Sigma Aldrich - 47701

Linkage
Bridged analog of FMOC-L-phenylalanine
Packaging
5 g in poly bottle