1,4-diaminobutan-2-one dihydrochloride

• ChemBase ID: 149350
• Molecular Formular: C4H12Cl2N2O
• Molecular Mass: 175.05688
• Monoisotopic Mass: 174.03266837
• SMILES: C(CN)C(=O)CN.Cl.Cl
• Canonical SMILES: NCCC(=O)CN.Cl.Cl
• InChI: InChI=1S/C4H10N2O.2ClH/c5-2-1-4(7)3-6;;/h1-3,5-6H2;2*1H
• InChIKey: HDRKYQXFDHZZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diaminobutan-2-one dihydrochloride
• IUPAC Traditional name: 1,4-diaminobutan-2-one dihydrochloride
• Synonyms: 1,4-Diamino-2-butanone dihydrochloride; 1,4-二氨基-2-丁酮 二盐酸盐

Database IDs

• CAS Number: 3660-09-1
• EC Number: 222-914-0
• MDL Number: MFCD00012908
• PubChem SID: 24851907; 162243517
• PubChem CID: 13205655

CALCULATED PROPERTIES

• Acid pKa: 16.395828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.7572846
• LogD (pH = 7.4): -4.2673626
• Log P: -1.5049671
• Molar Refractivity: 27.6136 cm^3
• Polarizability: 11.225093 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: H2NCH2CH2COCH2NH2 · 2HCl

DETAILS

Sigma Aldrich - 199338

Packaging
1 g in glass bottle