6-{[(benzyloxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 133887
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: c1ccc(cc1)COC(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
• InChIKey: RXQDBVWDABAAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(benzyloxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 6-{[(benzyloxy)carbonyl]amino}hexanoic acid
• Synonyms: 6-[[(Phenylmethoxy)carbonyl]amino]-hexanoic Acid; 6-(N-Benzyloxycarbonylamino)hexanoic Acid; N-(Benzyloxycarbonyl)-6-aminohexanoic Acid; NSC 92812; VIB 19; N-Benzyloxycarbonyl-6-aminocaproic Acid; N-Carbobenzoxy-ε-aminocaproic acid; Z-6-Aminohexanoic acid; N-Benzyloxycarbonyl-6-aminocaproic acid; N-Cbz-6-aminocaproic acid; N-Benzyloxycarbonyl-6-aminohexanoic acid; 6-(((Benzyloxy)carbonyl)amino)hexanoic acid; N-苄氧羰基-6-氨基己酸; CBZ-6-氨基己酸; N-苄氧羰基--6-氨基己酸

Database IDs

• CAS Number: 1947-00-8
• EC Number: 217-748-0
• MDL Number: MFCD00004423
• Beilstein Number: 2288508
• PubChem SID: 24858045; 162228164; 24892705
• PubChem CID: 74758

CALCULATED PROPERTIES

• Acid pKa: 4.190474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1022415
• LogD (pH = 7.4): -0.6099689
• Log P: 2.4299467
• Molar Refractivity: 70.3398 cm^3
• Polarizability: 27.495182 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether
• Apperance: White Solid
• Melting Point: 53-57°C; 54-57 °C(lit.); 55°C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5CH2O2CNH(CH2)5CO2H

DETAILS

Sigma Aldrich - 299529

Packaging
5 g in glass bottle