(furan-2-ylmethyl)(prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 13019
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1cc(oc1)CNCC#C.Cl
• Canonical SMILES: C#CCNCc1ccco1.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-2-5-9-7-8-4-3-6-10-8;/h1,3-4,6,9H,5,7H2;1H
• InChIKey: WKLVLWOYZDSEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: (furan-2-ylmethyl)(prop-2-yn-1-yl)amine hydrochloride
• Synonyms: (furan-2-ylmethyl)(prop-2-yn-1-yl)amine hydrochloride; Furan-2-ylmethyl-prop-2-ynyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06800781
• PubChem SID: 160976326
• PubChem CID: 17332760

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9300223
• LogD (pH = 7.4): 0.5849772
• Log P: 0.81992435
• Molar Refractivity: 39.2771 cm^3
• Polarizability: 14.981646 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.286

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%