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

• ChemBase ID: 49725
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: C(=O)(NCC1OCCC1)CCN.Cl
• Canonical SMILES: NCCC(=O)NCC1CCCO1.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c9-4-3-8(11)10-6-7-2-1-5-12-7;/h7H,1-6,9H2,(H,10,11);1H
• InChIKey: IRGIUUNVNJJPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(oxolan-2-ylmethyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(oxolan-2-ylmethyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(tetrahydro-2-furanylmethyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562636
• PubChem SID: 162054488
• PubChem CID: 56832145

CALCULATED PROPERTIES

• Acid pKa: 15.889041
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.009244
• LogD (pH = 7.4): -2.7866943
• Log P: -1.0751404
• Molar Refractivity: 45.6764 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false