4-(carbamoylamino)butanoic acid

• ChemBase ID: 11461
• Molecular Formular: C5H10N2O3
• Molecular Mass: 146.1445
• Monoisotopic Mass: 146.06914219
• SMILES: C(=O)(NCCCC(=O)O)N
• Canonical SMILES: OC(=O)CCCNC(=O)N
• InChI: InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)
• InChIKey: QYTWIMMLQKHPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylamino)butanoic acid
• IUPAC Traditional name: 4-(carbamoylamino)butanoic acid
• Synonyms: 4-Ureido-butyric acid

Database IDs

• CAS Number: 2609-10-1
• MDL Number: MFCD01811285
• PubChem SID: 160974768
• PubChem CID: 1571307

CALCULATED PROPERTIES

• Acid pKa: 4.38497
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2819684
• LogD (pH = 7.4): -4.0360436
• Log P: -1.1365006
• Molar Refractivity: 33.5783 cm^3
• Polarizability: 12.964616 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -1.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Genuine Natural Compounds