1-amino-3-(furan-2-ylmethoxy)propan-2-ol

• ChemBase ID: 11710
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: c1cc(oc1)COCC(CN)O
• Canonical SMILES: NCC(COCc1ccco1)O
• InChI: InChI=1S/C8H13NO3/c9-4-7(10)5-11-6-8-2-1-3-12-8/h1-3,7,10H,4-6,9H2
• InChIKey: QRELYEUKSFYFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(furan-2-ylmethoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(furan-2-ylmethoxy)propan-2-ol
• Synonyms: 1-amino-3-(2-furylmethoxy)propan-2-ol; 1-amino-3-(furan-2-ylmethoxy)propan-2-ol; 1-Amino-3-(furan-2-ylmethoxy)-propan-2-ol

Database IDs

• CAS Number: 5380-89-2
• MDL Number: MFCD03701726
• PubChem SID: 160975017
• PubChem CID: 2771928

CALCULATED PROPERTIES

• Acid pKa: 14.114189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5086536
• LogD (pH = 7.4): -2.5917306
• Log P: -0.51804954
• Molar Refractivity: 43.9283 cm^3
• Polarizability: 17.424103 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false