2-amino-1-(furan-2-yl)ethan-1-ol

• ChemBase ID: 43215
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: c1(occc1)C(O)CN
• Canonical SMILES: NCC(c1ccco1)O
• InChI: InChI=1S/C6H9NO2/c7-4-5(8)6-2-1-3-9-6/h1-3,5,8H,4,7H2
• InChIKey: JWQAFPHYLSGNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(furan-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(furan-2-yl)ethanol
• Synonyms: 2-amino-1-(2-furyl)ethanol; 2-Amino-1-(2-furyl)-1-ethanol; 2-Amino-1-fur-2-ylethan-1-ol; 2-(2-Amino-1-hydroxyethyl)furan

Database IDs

• CAS Number: 2745-22-4
• MDL Number: MFCD04038401
• PubChem SID: 162047978
• PubChem CID: 2756441

CALCULATED PROPERTIES

• Acid pKa: 13.076493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.335135
• LogD (pH = 7.4): -1.9297531
• Log P: -0.47107404
• Molar Refractivity: 32.8848 cm^3
• Polarizability: 13.032409 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): -0.549

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%