1-aminocyclopentane-1-carboxamide

• ChemBase ID: 67676
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1(CCCC1)(C(=O)N)N
• Canonical SMILES: NC(=O)C1(N)CCCC1
• InChI: InChI=1S/C6H12N2O/c7-5(9)6(8)3-1-2-4-6/h1-4,8H2,(H2,7,9)
• InChIKey: YGVGITVCEHRBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopentane-1-carboxamide
• IUPAC Traditional name: 1-aminocyclopentane-1-carboxamide
• Synonyms: 1-Amino-1-cyclopentanecarboxamide; 1-Aminocyclopentane-1-carboxamide

Database IDs

• CAS Number: 17193-28-1
• EC Number: 422-950-9
• MDL Number: MFCD01735313
• PubChem SID: 162033411
• PubChem CID: 11116086

CALCULATED PROPERTIES

• Acid pKa: 16.355719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2021039
• LogD (pH = 7.4): -1.7395368
• Log P: -0.37156916
• Molar Refractivity: 34.2786 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 22-41-48/25
• Safety Statements: 22-26-36/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H372
• GHS Precautionary statements: P280-P305 + P351 + P338-P314

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C6H12N2O

DETAILS

Sigma Aldrich - 737305

Packaging
1 g in glass bottle