3-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase ID: 58846
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(CCNC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(NCCC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)
• InChIKey: GEVGRLPYQJTKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}propanoic acid
• Synonyms: N-[(Benzyloxy)carbonyl]-beta-alanine; N-Cbz-β-alanine; Z-β-alanine; Z-β-Ala-OH; 3-{[(benzyloxy)carbonyl]amino}propanoic acid

Database IDs

• CAS Number: 2304-94-1
• EC Number: 218-967-4
• MDL Number: MFCD00037292
• Beilstein Number: 1882542
• PubChem SID: 24892406; 24890208; 162063609
• PubChem CID: 75313

CALCULATED PROPERTIES

• Acid pKa: 4.06345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19651994
• LogD (pH = 7.4): -1.8694059
• Log P: 1.252148
• Molar Refractivity: 56.3828 cm^3
• Polarizability: 22.001354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.414

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C11H13NO4