1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 102493
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: NCC(=O)N1CCCC1C(=O)O
• Canonical SMILES: NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)
• InChIKey: KZNQNBZMBZJQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: gly-pro
• Synonyms: Gly-Pro; GLYCYL-L-PROLINE; Gly-Pro

Database IDs

• CAS Number: 704-15-4
• EC Number: 211-880-2
• MDL Number: MFCD00020840
• PubChem SID: 24895111; 162089918
• PubChem CID: 79101

CALCULATED PROPERTIES

• Acid pKa: 3.6122622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.677112
• LogD (pH = 7.4): -3.741057
• Log P: -3.6760077
• Molar Refractivity: 40.9899 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02101887

Crystalline