(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine; bis(phosphoric acid)

• ChemBase ID: 130547
• Molecular Formular: C10H32N4O8P2
• Molecular Mass: 398.330602
• Monoisotopic Mass: 398.16953726
• SMILES: C(CCNCCCN)CNCCCN.OP(=O)(O)O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.NCCCNCCCCNCCCN
• InChI: InChI=1S/C10H26N4.2H3O4P/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4/h13-14H,1-12H2;2*(H3,1,2,3,4)
• InChIKey: GOQWEECJRRZEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine; bis(phosphoric acid)
• IUPAC Traditional name: bis(phosphoric acid); spermine
• Synonyms: Spermine diphosphate salt; N,N′-双(3-氨基丙基)-1,4-丁二胺 四盐酸盐; 精胺 二磷酸盐

Database IDs

• CAS Number: 3891-79-0
• EC Number: 223-441-2
• MDL Number: MFCD00050839
• PubChem SID: 162224825
• PubChem CID: 517358

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

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
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - S4513

Biochem/physiol Actions
多胺位点混合型 NMDA 激动剂/拮抗剂。在高浓度 (1mM) 下观察到神经保护作用，而在低浓度下则观察到神经毒性。它在番木鳖碱-不敏感性甘氨酸位点能够增强激动剂效应。在细胞增殖和分化中发挥作用；抑制神经元一氧化氮合成酶 (nNOS)。