oxolan-3-ylmethanamine hydrochloride

• ChemBase ID: 64587
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: O1CC(CN)CC1.Cl
• Canonical SMILES: NCC1COCC1.Cl
• InChI: InChI=1S/C5H11NO.ClH/c6-3-5-1-2-7-4-5;/h5H,1-4,6H2;1H
• InChIKey: LZHYUVOFRJAJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-ylmethanamine hydrochloride; (oxolan-3-yl)methanamine hydrochloride
• IUPAC Traditional name: oxolan-3-ylmethanamine hydrochloride
• Synonyms: (3-Tetrahydrofuranyl)methanamine hydrochloride; (3-Tetrahydrofuranyl)methylamine hydrochloride; 3-(Aminomethyl)tetrahydrofuran hydrochloride; 1-tetrahydrofuran-3-ylmethanamine hydrochloride; (Tetrahydrofuran-3-yl)methanamine HCl; (Tetrahydrofuran-3-yl)methanamine hydrochloride

Database IDs

• CAS Number: 165253-31-6; 184950-35-4
• MDL Number: MFCD08448154
• PubChem SID: 162030326
• PubChem CID: 17750392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6294296
• LogD (pH = 7.4): -3.1749508
• Log P: -0.60668397
• Molar Refractivity: 28.5125 cm^3
• Polarizability: 11.428371 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 72-92 °C
• Hydrophobicity(logP): -0.842

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Linear Formula: C5H11NO · HCl

DETAILS

Sigma Aldrich - 722715

Packaging
250 mg in glass bottle