1,3-diaminopropan-2-one hydrate dihydrochloride

• ChemBase ID: 148681
• Molecular Formular: C3H12Cl2N2O2
• Molecular Mass: 179.04558
• Monoisotopic Mass: 178.02758299
• SMILES: C(C(=O)CN)N.O.Cl.Cl
• Canonical SMILES: NCC(=O)CN.O.Cl.Cl
• InChI: InChI=1S/C3H8N2O.2ClH.H2O/c4-1-3(6)2-5;;;/h1-2,4-5H2;2*1H;1H2
• InChIKey: NWGWIZCBVTVWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminopropan-2-one hydrate dihydrochloride
• IUPAC Traditional name: 1,3-diaminopropan-2-one hydrate dihydrochloride
• Synonyms: 1,3-Diaminoacetone dihydrochloride monohydrate; 1,3-二氨基丙酮 二盐酸盐 一水合物

Database IDs

• CAS Number: 207226-24-2
• EC Number: 263-230-2
• MDL Number: MFCD00066966
• Beilstein Number: 3707552
• PubChem SID: 162242856; 24853899
• PubChem CID: 19083739

CALCULATED PROPERTIES

• Acid pKa: 15.639658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.084751
• LogD (pH = 7.4): -2.5431542
• Log P: -1.7419798
• Molar Refractivity: 22.9142 cm^3
• Polarizability: 9.388083 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~180 °C; ~180 °C (dec.); 179 °C (dec.)(lit.)

Safety Information

• RTECS: UC1425700
• German water hazard class: 3

Product Information

• Purity: ≥98.0% (AT); 97%
• Grade: purum
• Linear Formula: (NH2CH2)2CO · 2HCl · H2O; H2NCH2COCH2NH2·2HCl·H2O

DETAILS

Sigma Aldrich - 232440

Packaging
1 g in glass bottle