(1R)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase ID: 92716
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: [C@@H]1(C(C1)(C)C)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1CC1(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H2,7,8)/t4-/m0/s1
• InChIKey: YBZQRYWKYBZZNT-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC Traditional name: (1R)-2,2-dimethylcyclopropane-1-carboxamide
• Synonyms: (R)-(-)-2,2-Dimethylcyclopropane-1-carboxamide; S-(+)-2,2-Dimethylcyclopropane-1-carboxamide; (R)-(-)-2,2-二甲基环丙烷-1-羧酰胺

Database IDs

• CAS Number: 75885-58-4; 106462-18-4
• MDL Number: MFCD00216614; MFCD08543439
• PubChem SID: 162079414; 24885492
• PubChem CID: 6931932

CALCULATED PROPERTIES

• Acid pKa: 16.695744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33657387
• LogD (pH = 7.4): 0.3365741
• Log P: 0.3365741
• Molar Refractivity: 30.8888 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C; 135-139 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

Sigma Aldrich - 679410

Packaging
1 g in glass bottle