[4-amino(1,2,3,4-13C4)butyl](3-aminopropyl)amine trihydrochloride

• ChemBase ID: 144267
• Molecular Formular: C7H22Cl3N3
• Molecular Mass: 258.59929935
• Monoisotopic Mass: 257.10135011
• SMILES: C(CN)CN[13CH2][13CH2][13CH2][13CH2]N.Cl.Cl.Cl
• Canonical SMILES: NCCCN[13CH2][13CH2][13CH2][13CH2]N.Cl.Cl.Cl
• InChI: InChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H/i1+1,2+1,4+1,6+1
• InChIKey: LCNBIHVSOPXFMR-GOOBRNBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-amino(1,2,3,4-^1^3C₄)butyl](3-aminopropyl)amine trihydrochloride
• IUPAC Traditional name: [4-amino(1,2,3,4-^1^3C₄)butyl](3-aminopropyl)amine trihydrochloride
• Synonyms: Spermidine-(butane-13C4) trihydrochloride

Database IDs

• CAS Number: 1313734-84-7
• MDL Number: MFCD19443633
• PubChem SID: 162238482
• PubChem CID: 71311067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -10.062785
• LogD (pH = 7.4): -7.799325
• Log P: -1.1495639
• Molar Refractivity: 44.9684 cm^3
• Polarizability: 18.22489 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36-39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 258.56 by atom % calculation
• Linear Formula: NH2(CH2)3NH(13CH2)4NH2 • 3HCl

DETAILS

Sigma Aldrich - 740780

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.