butane-1,4-di(15N)amine dihydrochloride

• ChemBase ID: 137576
• Molecular Formular: C4H14Cl2N2
• Molecular Mass: 163.0601778
• Monoisotopic Mass: 162.0474736
• SMILES: C(CC[15NH2])C[15NH2].Cl.Cl
• Canonical SMILES: [15NH2]CCCC[15NH2].Cl.Cl
• InChI: InChI=1S/C4H12N2.2ClH/c5-3-1-2-4-6;;/h1-6H2;2*1H/i5+1,6+1
• InChIKey: XXWCODXIQWIHQN-IPZVDCBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butane-1,4-di(^1^5N)amine dihydrochloride
• IUPAC Traditional name: butane-1,4-di(^1^5N)amine dihydrochloride
• Synonyms: 1,4-Butanediamine-15N2 dihydrochloride; Putrescine-15N2 dihydrochloride; 1,4-Diaminobutane-15N2 dihydrochloride; 1,4-丁二胺-15N2 二盐酸盐; 腐胺-15N2 二盐酸盐; 1,4-二氨基丁烷-15N2 二盐酸盐

Database IDs

• CAS Number: 2747-92-4
• MDL Number: MFCD00084202
• PubChem SID: 162231838; 24872275
• PubChem CID: 16213349

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+2

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 % 15N
• Mol. Weight: mol wt 163.03 by atom % calculation
• Linear Formula: H215NCH2CH2CH2CH215NH2·2HCl

DETAILS

Sigma Aldrich - 487457

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.