ethyl 3-(1-carbamoylhydrazin-1-yl)butanoate

• ChemBase ID: 107140
• Molecular Formular: C7H15N3O3
• Molecular Mass: 189.2123
• Monoisotopic Mass: 189.11134136
• SMILES: CCOC(=O)CC(C)N(N)C(=O)N
• Canonical SMILES: CC(N(C(=O)N)N)CC(=O)OCC
• InChI: InChI=1S/C7H15N3O3/c1-3-13-6(11)4-5(2)10(9)7(8)12/h5H,3-4,9H2,1-2H3,(H2,8,12)
• InChIKey: VJAHEHSUQYHZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1-carbamoylhydrazin-1-yl)butanoate
• IUPAC Traditional name: ethyl 3-(1-carbamoylhydrazin-1-yl)butanoate
• Synonyms: ETHYL β-AMINOUREIDO-n-BUTYRATE

Database IDs

• PubChem SID: 162106002
• PubChem CID: 44135565

CALCULATED PROPERTIES

• Acid pKa: 15.493065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80999905
• LogD (pH = 7.4): -0.8024574
• Log P: -0.8023604
• Molar Refractivity: 47.2439 cm^3
• Polarizability: 18.259218 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131°C

DETAILS

MP Biomedicals - 05202717

MP Biomedicals Rare Chemical collection