5-(aminomethyl)-3-(3-methylbutyl)-1,3-oxazolidin-2-one hydrochloride

• ChemBase ID: 245340
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C1(=O)N(CC(O1)CN)CCC(C)C.Cl
• Canonical SMILES: NCC1CN(C(=O)O1)CCC(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-7(2)3-4-11-6-8(5-10)13-9(11)12;/h7-8H,3-6,10H2,1-2H3;1H
• InChIKey: KXNPEOQHSNPNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-3-(3-methylbutyl)-1,3-oxazolidin-2-one hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-3-(3-methylbutyl)-1,3-oxazolidin-2-one hydrochloride
• Synonyms: 5-(aminomethyl)-3-(3-methylbutyl)-1,3-oxazolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD22741321
• PubChem SID: 164301250
• PubChem CID: 71757689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.213682
• LogD (pH = 7.4): -1.0634558
• Log P: 0.73853135
• Molar Refractivity: 49.9561 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.375

Product Information

• Purity: 95%