propane-1,3-diamine dihydrochloride

• ChemBase ID: 104897
• Molecular Formular: C3H12Cl2N2
• Molecular Mass: 147.04678
• Monoisotopic Mass: 146.03775375
• SMILES: Cl.Cl.NCCCN
• Canonical SMILES: NCCCN.Cl.Cl
• InChI: InChI=1S/C3H10N2.2ClH/c4-2-1-3-5;;/h1-5H2;2*1H
• InChIKey: HYOCSVGEQMCOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,3-diamine dihydrochloride
• IUPAC Traditional name: α,ω-propanediamine dihydrochloride
• Synonyms: 1,3-DIAMINOPROPANE; 1,3-Propanediamine; 1,3-Propanediamine dihydrochloride; 1,3-Diaminopropane dihydrochloride; 1,3-丙二胺 二盐酸盐; 1,3-二氨基丙烷 二盐酸盐

Database IDs

• CAS Number: 10517-44-9
• MDL Number: MFCD00012525
• PubChem SID: 162093301; 24893680
• PubChem CID: 165887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -7.20707
• LogD (pH = 7.4): -5.4426055
• Log P: -1.3624829
• Molar Refractivity: 22.734 cm^3
• Polarizability: 9.319206 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P311-P312
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: H2N(CH2)3NH2·2HCl

DETAILS

MP Biomedicals - 02157593

Dihydrochloride
Crystalline

Sigma Aldrich - D23807

Packaging
100 g in poly bottle
5 g in glass bottle