6-amino-2-methylheptanoic acid hydrochloride

• ChemBase ID: 279372
• Molecular Formular: C8H18ClNO2
• Molecular Mass: 195.68702
• Monoisotopic Mass: 195.1026065
• SMILES: C(=O)(C(CCCC(N)C)C)O.Cl
• Canonical SMILES: CC(CCCC(C(=O)O)C)N.Cl
• InChI: InChI=1S/C8H17NO2.ClH/c1-6(8(10)11)4-3-5-7(2)9;/h6-7H,3-5,9H2,1-2H3,(H,10,11);1H
• InChIKey: AIQYPDFQFCPUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methylheptanoic acid hydrochloride
• IUPAC Traditional name: 6-amino-2-methylheptanoic acid hydrochloride
• Synonyms: 6-amino-2-methylheptanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20233658
• PubChem SID: 164335282
• PubChem CID: 54595260

CALCULATED PROPERTIES

• Acid pKa: 4.786156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0982474
• LogD (pH = 7.4): -1.0367664
• Log P: -1.0372484
• Molar Refractivity: 43.6531 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.617

Product Information

• Purity: 95%