2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoic acid

• ChemBase ID: 104811
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: NCC(=O)NC(Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: YIWFXZNIBQBFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanoic acid; 2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-(3H-imidazol-4-yl)propanoic acid; 2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: Gly-His; GLY-HIS

Database IDs

• CAS Number: 2489-13-6
• MDL Number: MFCD00167467
• PubChem SID: 24895070; 162092178
• PubChem CID: 417360

CALCULATED PROPERTIES

• Acid pKa: 3.274858
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.1675587
• LogD (pH = 7.4): -4.5351048
• Log P: -4.5832744
• Molar Refractivity: 50.8625 cm^3
• Polarizability: 19.7288 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H12N4O3

DETAILS

MP Biomedicals - 02157257

Free Base
Crystalline