(2S)-oxolan-2-ylmethanamine

• ChemBase ID: 148911
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: C1C[C@H](OC1)CN
• Canonical SMILES: NC[C@@H]1CCCO1
• InChI: InChI=1S/C5H11NO/c6-4-5-2-1-3-7-5/h5H,1-4,6H2/t5-/m0/s1
• InChIKey: YNOGYQAEJGADFJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-oxolan-2-ylmethanamine
• IUPAC Traditional name: (2S)-oxolan-2-ylmethanamine
• Synonyms: (S)-(+)-Tetrahydrofurfurylamine; (S)-(+)-四氢糠胺

Database IDs

• CAS Number: 7175-81-7
• MDL Number: MFCD00085303
• PubChem SID: 162243082; 24865834
• PubChem CID: 641530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.193815
• LogD (pH = 7.4): -2.2470796
• Log P: -0.20686984
• Molar Refractivity: 28.1735 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

• Boiling Point: 55 °C/18 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Optical Rotation: [α]20/D +12°, c = 2 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2943
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2943 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H11NO

DETAILS

Sigma Aldrich - 412945

Packaging
1 g in glass bottle