N-(diformamidomethyl)formamide

• ChemBase ID: 151283
• Molecular Formular: C4H7N3O3
• Molecular Mass: 145.11668
• Monoisotopic Mass: 145.0487411
• SMILES: C(=O)NC(NC=O)NC=O
• Canonical SMILES: O=CNC(NC=O)NC=O
• InChI: InChI=1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-4H,(H,5,8)(H,6,9)(H,7,10)
• InChIKey: HNPCDFJZADHNHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diformamidomethyl)formamide
• IUPAC Traditional name: N-(diformamidomethyl)formamide
• Synonyms: Tris-formaminomethane; N,N′,N′′-Methylidynetrisformamide; 三亚氨甲基甲烷; N,N′,N′′-次甲基三甲酰胺

Database IDs

• CAS Number: 4774-33-8
• EC Number: 225-317-3
• MDL Number: MFCD00003278
• PubChem SID: 162245439; 24849834
• PubChem CID: 78505

CALCULATED PROPERTIES

• Acid pKa: 11.138811
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1961405
• LogD (pH = 7.4): -2.19621
• Log P: -2.1961396
• Molar Refractivity: 30.9172 cm^3
• Polarizability: 11.975108 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172 °C (dec.)(lit.)

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

Product Information

• Purity: 97%
• Linear Formula: (HCONH)3CH

DETAILS

Sigma Aldrich - 159735

Packaging
5 g in glass bottle