(2H8)butane-1,4-diamine dihydrochloride

• ChemBase ID: 134903
• Molecular Formular: C4H14Cl2N2
• Molecular Mass: 161.07336
• Monoisotopic Mass: 160.05340382
• SMILES: C(CCN)CN.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: (^2H₈)butane-1,4-diamine dihydrochloride
• IUPAC Traditional name: (^2H₈)butane-1,4-diamine dihydrochloride
• Synonyms: 1,4-Butane-d8-diamine dihydrochloride; Putrescine-d8 dihydrochloride; 1,4-Diamino(butane-d8) dihydrochloride; 1,4-丁基-d8-二胺 二盐酸盐; 腐胺-d8 二盐酸盐; 1,4-二氨基(丁烷-d8) 二盐酸盐

Database IDs

• CAS Number: 284665-22-1
• MDL Number: MFCD00190393
• PubChem SID: 162229179
• PubChem CID: 71308972

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+8

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 168.91 by atom % calculation
• Linear Formula: NH2(CD2)4NH2 · 2HCl

DETAILS

Sigma Aldrich - 615560

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.