2-amino-N-(carbamoylmethyl)acetamide hydrochloride

• ChemBase ID: 104806
• Molecular Formular: C4H10ClN3O2
• Molecular Mass: 167.5941
• Monoisotopic Mass: 167.04615426
• SMILES: Cl.NCC(=O)NCC(=O)N
• Canonical SMILES: NCC(=O)NCC(=O)N.Cl
• InChI: InChI=1S/C4H9N3O2.ClH/c5-1-4(9)7-2-3(6)8;/h1-2,5H2,(H2,6,8)(H,7,9);1H
• InChIKey: JZYOALCNQWIADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(carbamoylmethyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(carbamoylmethyl)acetamide hydrochloride
• Synonyms: GLY-GLY AMIDE HYDROCHLORIDE; Gly-Gly amide hydrochloride

Database IDs

• CAS Number: 16438-42-9
• MDL Number: MFCD00050700
• PubChem SID: 162093049
• PubChem CID: 20031832

CALCULATED PROPERTIES

• Acid pKa: 12.7471075
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.3206444
• LogD (pH = 7.4): -3.6323612
• Log P: -3.0597014
• Molar Refractivity: 30.6291 cm^3
• Polarizability: 12.142224 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C4H9N3O2 · HCl

DETAILS

MP Biomedicals - 02157250

Hydrochloride
Crystalline