2-(azaniumylmethyl)-2-methylbutanoic acid chloride

• ChemBase ID: 243740
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(C(=O)O)(C[NH3+])(CC)C.[Cl-]
• Canonical SMILES: CCC(C(=O)O)(C[NH3+])C.[Cl-]
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-6(2,4-7)5(8)9;/h3-4,7H2,1-2H3,(H,8,9);1H
• InChIKey: RSVQEYHXXIQIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azaniumylmethyl)-2-methylbutanoic acid chloride
• IUPAC Traditional name: 2-(ammoniomethyl)-2-methylbutanoic acid chloride
• Synonyms: 2-(azaniumylmethyl)-2-methylbutanoic acid chloride

Database IDs

• MDL Number: MFCD22628372
• PubChem SID: 164299650
• PubChem CID: 71757336

CALCULATED PROPERTIES

• Acid pKa: 4.298362
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6512107
• LogD (pH = 7.4): -1.6300749
• Log P: -1.6302315
• Molar Refractivity: 45.6721 cm^3
• Polarizability: 13.782991 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.393

Product Information

• Purity: 95%