(2H6)propane-1,3-diamine

• ChemBase ID: 134972
• Molecular Formular: C3H10N2
• Molecular Mass: 74.1249
• Monoisotopic Mass: 74.08439833
• SMILES: C(CN)CN
• Canonical SMILES: NCCCN
• InChI: InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
• InChIKey: XFNJVJPLKCPIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propane-1,3-diamine
• IUPAC Traditional name: (^2H₆)propane-1,3-diamine
• Synonyms: 1,3-Propane-d6-diamine; 1,3-Diamino(propane-d6); 1,3-丙基-d6-二胺; 1,3-二氨基(丙烷-d6)

Database IDs

• CAS Number: 90375-98-7
• MDL Number: MFCD04118248
• PubChem SID: 162229247
• PubChem CID: 54466908

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: -12 °C(lit.)
• Boiling Point: 140 °C(lit.)
• Density: 0.959 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-22-24-35
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 80.04 by atom % calculation
• Linear Formula: H2NCD2CD2CD2NH2

DETAILS

Sigma Aldrich - 613622

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.