3-amino-N-(furan-2-ylmethyl)propanamide hydrochloride

• ChemBase ID: 49699
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C(=O)(NCc1occc1)CCN.Cl
• Canonical SMILES: NCCC(=O)NCc1ccco1.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c9-4-3-8(11)10-6-7-2-1-5-12-7;/h1-2,5H,3-4,6,9H2,(H,10,11);1H
• InChIKey: OMGGIJBQLZHEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(furan-2-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(furan-2-ylmethyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(2-furylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562620
• PubChem SID: 162054462
• PubChem CID: 53409677

CALCULATED PROPERTIES

• Acid pKa: 13.544221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6431103
• LogD (pH = 7.4): -2.4205496
• Log P: -0.7090096
• Molar Refractivity: 44.4252 cm^3
• Polarizability: 17.310833 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false