6-(carbamoylamino)hexanoic acid

• ChemBase ID: 249372
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(=O)(NCCCCCC(=O)O)N
• Canonical SMILES: OC(=O)CCCCCNC(=O)N
• InChI: InChI=1S/C7H14N2O3/c8-7(12)9-5-3-1-2-4-6(10)11/h1-5H2,(H,10,11)(H3,8,9,12)
• InChIKey: BQNWWHFSEXYHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(carbamoylamino)hexanoic acid
• IUPAC Traditional name: 6-(carbamoylamino)hexanoic acid
• Synonyms: 6-[(aminocarbonyl)amino]hexanoic acid

Database IDs

• CAS Number: 1468-42-4
• MDL Number: MFCD06655749
• PubChem SID: 164305282
• PubChem CID: 460506

CALCULATED PROPERTIES

• Acid pKa: 4.5913115
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2055471
• LogD (pH = 7.4): -2.9811044
• Log P: -0.24736321
• Molar Refractivity: 42.7803 cm^3
• Polarizability: 16.58832 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -0.605

Product Information

• Purity: 95%