(2,2,3,3-2H4)butane-1,4-diamine dihydrochloride

• ChemBase ID: 145248
• Molecular Formular: C4H14Cl2N2
• Molecular Mass: 161.07336
• Monoisotopic Mass: 160.05340382
• SMILES: C(CN)CCN.Cl.Cl
• Canonical SMILES: NCCCCN.Cl.Cl
• InChI: InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H
• InChIKey: XXWCODXIQWIHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3-^2H₄)butane-1,4-diamine dihydrochloride
• IUPAC Traditional name: (2,2,3,3-^2H₄)butane-1,4-diamine dihydrochloride
• Synonyms: 1,4-Butanediamine-2,2,3,3-d4 dihydrochloride; Putrescine-2,2,3,3-d4 dihydrochloride; 1,4-Diaminobutane-2,2,3,3-d4 dihydrochloride; 1,4-丁二胺-2,2,3,3-d4 二盐酸盐; 腐胺-2,2,3,3-d4 二盐酸盐; 1,4-二氨基丁烷-2,2,3,3-d4 二盐酸盐

Database IDs

• CAS Number: 88972-24-1
• MDL Number: MFCD01075442
• PubChem SID: 162239456; 24872636
• PubChem CID: 12246166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.8927712
• LogD (pH = 7.4): -6.0462546
• Log P: -0.84512025
• Molar Refractivity: 27.3786 cm^3
• Polarizability: 11.1656475 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 °C (dec.)(lit.)
• Mass Shift: M+4

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

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 165.02 by atom % calculation
• Linear Formula: H2NCH2CD2CD2CH2NH2·2HCl

DETAILS

Sigma Aldrich - 491136

Packaging
500 mg in glass bottle
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.