{1-[(methylamino)methyl]cyclopentyl}methanol

• ChemBase ID: 38116
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1CCC(C1)(CO)CNC
• Canonical SMILES: OCC1(CCCC1)CNC
• InChI: InChI=1S/C8H17NO/c1-9-6-8(7-10)4-2-3-5-8/h9-10H,2-7H2,1H3
• InChIKey: SULZFQBYJXFVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(methylamino)methyl]cyclopentyl}methanol
• IUPAC Traditional name: {1-[(methylamino)methyl]cyclopentyl}methanol
• Synonyms: {1-[(Methylamino)methyl]cyclopentyl}methanol; (1-[(Methylamino)methyl]cyclopentyl)methanol

Database IDs

• CAS Number: 959238-70-1
• MDL Number: MFCD09864433
• PubChem SID: 161001423
• PubChem CID: 25220828

CALCULATED PROPERTIES

• Acid pKa: 15.071809
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6487768
• LogD (pH = 7.4): -2.0071664
• Log P: 0.5740658
• Molar Refractivity: 42.0102 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H17NO

DETAILS

Sigma Aldrich - CBR00413

Other Notes
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Legal Information
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