[(propan-2-ylidene)amino]urea

• ChemBase ID: 109258
• Molecular Formular: C4H9N3O
• Molecular Mass: 115.13376
• Monoisotopic Mass: 115.07456192
• SMILES: CC(=NNC(=O)N)C
• Canonical SMILES: NC(=O)NN=C(C)C
• InChI: InChI=1S/C4H9N3O/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
• InChIKey: HQDAJGNZGNZGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(propan-2-ylidene)amino]urea
• IUPAC Traditional name: acetone, semicarbazone
• Synonyms: ACETONESEMICARBAZONE; Acetone semicarbazone; 丙酮半卡巴腙

Database IDs

• CAS Number: 110-20-3
• EC Number: 203-746-7
• MDL Number: MFCD00014785
• Beilstein Number: 970110
• Merck Index: 148444
• PubChem SID: 162094953
• PubChem CID: 66965

CALCULATED PROPERTIES

• Acid pKa: 11.925027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.80421096
• LogD (pH = 7.4): -0.804067
• Log P: -0.8040536
• Molar Refractivity: 29.7945 cm^3
• Polarizability: 11.2208605 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-185°C; 190°C

Safety Information

• RTECS: AL7175000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05210370

MP Biomedicals Rare Chemical collection