3-(methylamino)propanamide

• ChemBase ID: 78128
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: O=C(N)CCNC
• Canonical SMILES: CNCCC(=O)N
• InChI: InChI=1S/C4H10N2O/c1-6-3-2-4(5)7/h6H,2-3H2,1H3,(H2,5,7)
• InChIKey: FFJLSBFLTYYWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propanamide
• IUPAC Traditional name: 3-(methylamino)propanamide
• Synonyms: 3-(Methylamino)propanamide; 3-(Methylamino)propionamide; N~3~-methyl-beta-alaninamide; 3-(Methylamino)propionamide; N-Methyl-beta-alanamide; 3-(Methylamino)propanamide; 3-(甲氨基)丙酰胺; 3-(甲基氨基)丙酰胺

Database IDs

• CAS Number: 4874-17-3
• MDL Number: MFCD10001504
• PubChem SID: 162042949
• PubChem CID: 22182162

CALCULATED PROPERTIES

• Acid pKa: 16.848654
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.4740458
• LogD (pH = 7.4): -3.4772573
• Log P: -1.2848251
• Molar Refractivity: 27.2996 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.052 g/mL at 25 °C
• Refractive Index: n20/D 1.485

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H10N2O

DETAILS

Sigma Aldrich - 701343

Packaging
250 mg in glass bottle