(3-aminopropyl)({4-[(3-aminopropyl)amino](2H8)butyl})amine tetrahydrochloride

• ChemBase ID: 142977
• Molecular Formular: C10H30Cl4N4
• Molecular Mass: 348.184
• Monoisotopic Mass: 346.1224577
• SMILES: C(CCNCCCN)CNCCCN.Cl.Cl.Cl.Cl
• Canonical SMILES: NCCCNCCCCNCCCN.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C10H26N4.4ClH/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;;;;/h13-14H,1-12H2;4*1H
• InChIKey: XLDKUDAXZWHPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)({4-[(3-aminopropyl)amino](^2H₈)butyl})amine tetrahydrochloride
• IUPAC Traditional name: (3-aminopropyl)({4-[(3-aminopropyl)amino](^2H₈)butyl})amine tetrahydrochloride
• Synonyms: N,N′-Bis(3-aminopropyl)-1,4-butanediamine-d8(butane-d8) tetrahydrochloride; Spermine-(butane-d8) tetrahydrochloride; N,N′-双(3-氨基丙基)-1,4-丁二胺-d8(丁烷-d8) 四盐酸盐; 亚精胺-丁烷-d8 四盐酸盐

Database IDs

• CAS Number: 1173022-85-9
• MDL Number: MFCD11656106
• PubChem SID: 162237203
• PubChem CID: 53442258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -13.23318
• LogD (pH = 7.4): -9.554461
• Log P: -1.4540076
• Molar Refractivity: 62.5582 cm^3
• Polarizability: 25.284222 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 310-311 °C (dec.)(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 355.99 by atom % calculation
• Empirical Formula (Hill Notation): C10D8H18N4· 4HCl

DETAILS

Sigma Aldrich - 705330

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.