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

• ChemBase ID: 254147
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1(occc1)CC(CN)CO
• Canonical SMILES: NCC(Cc1ccco1)CO
• InChI: InChI=1S/C8H13NO2/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4-6,9H2
• InChIKey: YJBJHOJKHDSICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(furan-2-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-amino-2-(furan-2-ylmethyl)propan-1-ol
• Synonyms: 3-amino-2-(2-furylmethyl)propan-1-ol; 3-amino-2-(2-furylmethyl)-1-propanol

Database IDs

• CAS Number: 949226-57-7
• MDL Number: MFCD09802078
• PubChem SID: 164310057
• PubChem CID: 43184648

CALCULATED PROPERTIES

• Acid pKa: 15.417613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2974668
• LogD (pH = 7.4): -2.513791
• Log P: -0.29356575
• Molar Refractivity: 42.7338 cm^3
• Polarizability: 16.632687 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%