1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol

• ChemBase ID: 147341
• Molecular Formular: C13H31N3O
• Molecular Mass: 245.40474
• Monoisotopic Mass: 245.24671263
• SMILES: CC(CN(CCCN(C)C)CCCN(C)C)O
• Canonical SMILES: CC(CN(CCCN(C)C)CCCN(C)C)O
• InChI: InChI=1S/C13H31N3O/c1-13(17)12-16(10-6-8-14(2)3)11-7-9-15(4)5/h13,17H,6-12H2,1-5H3
• InChIKey: NWDRKFORNVPWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol
• IUPAC Traditional name: 1-{bis[3-(dimethylamino)propyl]amino}propan-2-ol
• Synonyms: 1-[Bis[3-(dimethylamino)propyl]amino]-2-propanol; 1-[二[3-(二甲氨基)丙基]氨基]-2-丙醇

Database IDs

• CAS Number: 67151-63-7
• EC Number: 266-587-2
• MDL Number: MFCD01863490
• PubChem SID: 162241531; 24866577
• PubChem CID: 106705

CALCULATED PROPERTIES

• Acid pKa: 15.287745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -7.537249
• LogD (pH = 7.4): -4.481029
• Log P: 0.073851004
• Molar Refractivity: 76.4682 cm^3
• Polarizability: 29.88743 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 290 °C(lit.)
• Density: 0.89 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 23-26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: [(CH3)2N(CH2)3]2NCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 424560

Application
Catalyst for low-density packaging foams. Contains terminal hydroxyl groups that can react with isocyanates.
Packaging
500 mL in glass bottle