nitrosodipropylamine

• ChemBase ID: 158785
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: CCCN(CCC)N=O
• Canonical SMILES: CCCN(N=O)CCC
• InChI: InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3
• InChIKey: YLKFDHTUAUWZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitrosodipropylamine
• IUPAC Traditional name: N-nitrosodipropylamine
• Synonyms: N-Nitrosodi-n-propylamine; N-Nitroso-N-propyl-1-propanamine; N,N-Dipropylnitrosamine; N-Nitroso-N-di-n-propylamine; N-Nitrosodi-n-propylamine; N-Nitrosodipropylamine; NSC 133; N-Nitrosodipropylamine; N-亚硝基二正丙胺

Database IDs

• CAS Number: 621-64-7
• EC Number: 210-698-0
• MDL Number: MFCD00013891
• PubChem SID: 24872091; 162252920
• PubChem CID: 12130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7967861
• LogD (pH = 7.4): 1.7972684
• Log P: 1.7972745
• Molar Refractivity: 38.5957 cm^3
• Polarizability: 14.25424 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: JL9700000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 45-22-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H411
• GHS Precautionary statements: P201-P273-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard
• Packaging: ampule of 100 mg