N,N-dibutyl-2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-10-amine

• ChemBase ID: 147304
• Molecular Formular: C17H33N3
• Molecular Mass: 279.46402
• Monoisotopic Mass: 279.26744807
• SMILES: CCCCN(CCCC)C1CCCCN2C1=NCCC2
• Canonical SMILES: CCCCN(C1CCCCN2C1=NCCC2)CCCC
• InChI: InChI=1S/C17H33N3/c1-3-5-12-19(13-6-4-2)16-10-7-8-14-20-15-9-11-18-17(16)20/h16H,3-15H2,1-2H3
• InChIKey: MGKYTFDYDXZTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-10-amine
• IUPAC Traditional name: N,N-dibutyl-2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepin-10-amine
• Synonyms: 6-(Dibutylamino)-1,8-diazabicyclo[5.4.0]undec-7-ene; 6-(二丁氨基)-1,8-二氮杂二环[5.4.0]十一碳-7-烯

Database IDs

• CAS Number: 106847-76-1
• MDL Number: MFCD02093618
• PubChem SID: 24871556; 162241494
• PubChem CID: 3945075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.209261
• LogD (pH = 7.4): -0.41306135
• Log P: 3.292855
• Molar Refractivity: 87.571 cm^3
• Polarizability: 33.99387 Å^3
• Polar Surface Area: 18.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; organic solvents: soluble
• Boiling Point: 312 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.942 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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 1760 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C17H33N3

DETAILS

Sigma Aldrich - 480207

Application
Accelerator for polymerization reactions.
Packaging
10 mL in glass bottle