(2H6)propane-1,2-diamine

• ChemBase ID: 136001
• Molecular Formular: C3H10N2
• Molecular Mass: 74.1249
• Monoisotopic Mass: 74.08439833
• SMILES: CC(CN)N
• Canonical SMILES: NCC(N)C
• InChI: InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
• InChIKey: AOHJOMMDDJHIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propane-1,2-diamine
• IUPAC Traditional name: (^2H₆)propane-1,2-diamine
• Synonyms: 1,2-Propane-d6-diamine; 1,2-Diamino(propane-d6); 1,2-Propanediamine; (-)1,2-Diaminopropane; (RS)-1,2-Propanediamine; 1,2-Propylenediamine; 1-Methyl-1,2-diaminoethane; DL-1,2-Propanediamine; N,N'-Dimethyl-1,2-diaminopropane; NSC 175731; rac 1,2-Diaminopropane-d6; 1,2-丙基-d6-二胺; 1,2-二氨基(丙烷-d6)

Database IDs

• CAS Number: 1173018-88-6
• MDL Number: MFCD12546018
• PubChem SID: 162230272
• PubChem CID: 46781228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.630061
• LogD (pH = 7.4): -3.5205479
• Log P: -1.0058676
• Molar Refractivity: 22.2874 cm^3
• Polarizability: 9.319206 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120 °C
• Flash Point: 33 °C; 91.4 °F
• Density: 0.939 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2258
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-21/22-35
• Safety Statements: 26-37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H312-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2258 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 80.05 by atom % calculation
• Linear Formula: CD3CD(NH2)CD2NH2

DETAILS

Sigma Aldrich - 701408

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.