hydrogen 2,6-diaminohexanoic acid chloride

• ChemBase ID: 293641
• Molecular Formular: C6H14ClN2O2-
• Molecular Mass: 181.64056
• Monoisotopic Mass: 181.07438038
• SMILES: C(CC(N)C(=O)O)CCN.[Cl-]
• Canonical SMILES: NCCCCC(C(=O)O)N.[Cl-]
• InChI: InChI=1S/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/p-1
• InChIKey: BVHLGVCQOALMSV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 2,6-diaminohexanoic acid chloride
• IUPAC Traditional name: hydrogen lysine chloride
• Synonyms: 2,6-Diaminohexanoic acid hydrochloride

Database IDs

• CAS Number: 70-53-1
• MDL Number: MFCD00064563
• PubChem SID: 180679172
• PubChem CID: 53394783

CALCULATED PROPERTIES

• Acid pKa: 2.7382863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9555907
• LogD (pH = 7.4): -4.978252
• Log P: -3.2145348
• Molar Refractivity: 37.8095 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%