(2,5-dimethoxy-2,5-dihydrofuran-2-yl)methanamine

• ChemBase ID: 78537
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: O1C(OC)C=CC1(OC)CN
• Canonical SMILES: COC1C=CC(O1)(OC)CN
• InChI: InChI=1S/C7H13NO3/c1-9-6-3-4-7(5-8,10-2)11-6/h3-4,6H,5,8H2,1-2H3
• InChIKey: JSTZGHLHHVUXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxy-2,5-dihydrofuran-2-yl)methanamine
• IUPAC Traditional name: (2,5-dimethoxy-5H-furan-2-yl)methanamine
• Synonyms: (2,5-Dihydro-2,5-dimethoxyfur-2-yl)methylamine; 2-(Aminomethyl)-2,5-dihydro-2,5-dimethoxyfuran; 2,5-Dihydro-2,5-dimethoxyfurfurylamine,mixture of isomers; 2,5-二氢-2,5-二甲氧基糠胺（异构体混合物）

Database IDs

• CAS Number: 14496-27-6
• MDL Number: MFCD00082196
• PubChem SID: 162043300
• PubChem CID: 3784721

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3336077
• LogD (pH = 7.4): -0.84055364
• Log P: 0.47536844
• Molar Refractivity: 40.9817 cm^3
• Polarizability: 16.287273 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 204.8 °F; 96 °C; 96°C

Safety Information

• Storage Warning: Irritant
• 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: 99%
• Empirical Formula (Hill Notation): C7H13NO3