2-(aminomethyl)-2-methylpropane-1,3-diamine trihydrochloride

• ChemBase ID: 141664
• Molecular Formular: C5H18Cl3N3
• Molecular Mass: 226.57552
• Monoisotopic Mass: 225.05663063
• SMILES: CC(CN)(CN)CN.Cl.Cl.Cl
• Canonical SMILES: NCC(CN)(CN)C.Cl.Cl.Cl
• InChI: InChI=1S/C5H15N3.3ClH/c1-5(2-6,3-7)4-8;;;/h2-4,6-8H2,1H3;3*1H
• InChIKey: GBKDQELEERCHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-2-methylpropane-1,3-diamine trihydrochloride
• IUPAC Traditional name: 2-(aminomethyl)-2-methylpropane-1,3-diamine trihydrochloride
• Synonyms: 1,1,1-Tris(aminomethyl)ethane trihydrochloride; Ethylidintris(methylamine) trihydrochloride; 2-(Aminomethyl)-2-methyl-1,3-propanediamine trihydrochloride; 1,1,1-三(氨基甲基)乙烷 三盐酸盐; 三(甲胺)乙烷 三盐酸盐; 2-(氨甲基)-2-甲基-1,3-丙二胺 三盐酸盐

Database IDs

• CAS Number: 31044-82-3(freebase)
• MDL Number: MFCD11045380
• PubChem SID: 162235898
• PubChem CID: 53411811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -9.162829
• LogD (pH = 7.4): -5.9032955
• Log P: -1.7784607
• Molar Refractivity: 34.9255 cm^3
• Polarizability: 14.532438 Å^3
• Polar Surface Area: 78.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥95.0% (NT)
• Empirical Formula (Hill Notation): C5H15N3 · 3HCl

DETAILS

Sigma Aldrich - 690023

Packaging
1 g in glass bottle