(1-aminocyclopentyl)methanol

• ChemBase ID: 146071
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CCC(C1)(CO)N
• Canonical SMILES: OCC1(N)CCCC1
• InChI: InChI=1S/C6H13NO/c7-6(5-8)3-1-2-4-6/h8H,1-5,7H2
• InChIKey: PDNZJLMPXLQDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminocyclopentyl)methanol
• IUPAC Traditional name: cyclopentanemethanol, 1-amino-
• Synonyms: (1-aminocyclopentyl)methanol; Cycloleucinol; 1-Amino-1-cyclopentanemethanol; 环亮氨醇; 1-氨基-1-环戊醇

Database IDs

• CAS Number: 10316-79-7
• EC Number: 233-697-7
• MDL Number: MFCD00010491
• PubChem SID: 24851536; 162240270
• PubChem CID: 66307

CALCULATED PROPERTIES

• Acid pKa: 14.784953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0593739
• LogD (pH = 7.4): -2.5926929
• Log P: -0.037090298
• Molar Refractivity: 32.5139 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20 °C(lit.)
• Boiling Point: 85-90 °C/10 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Hydrophobicity(logP): 0.167

Safety Information

• RTECS: GY4620000
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC5H8CH2OH

DETAILS

Sigma Aldrich - 192279

Application
Often used building block in medicinal chemistry synthesis.1,2
Packaging
1, 10 g in glass bottle