(3S)-3,7-diaminoheptanoic acid dihydrochloride

• ChemBase ID: 158312
• Molecular Formular: C7H18Cl2N2O2
• Molecular Mass: 233.13602
• Monoisotopic Mass: 232.07453319
• SMILES: C(CCN)C[C@@H](CC(=O)O)N.Cl.Cl
• Canonical SMILES: NCCCC[C@@H](CC(=O)O)N.Cl.Cl
• InChI: InChI=1S/C7H16N2O2.2ClH/c8-4-2-1-3-6(9)5-7(10)11;;/h6H,1-5,8-9H2,(H,10,11);2*1H/t6-;;/m0../s1
• InChIKey: APJAFTBCSGCCAH-ILKKLZGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3,7-diaminoheptanoic acid dihydrochloride
• IUPAC Traditional name: (3S)-3,7-diaminoheptanoic acid dihydrochloride
• Synonyms: (S)-3,7-Diaminoheptanoic acid dihydrochloride; L-β-Homolysine dihydrochloride; (S)-3,7-二氨基庚酸 二盐酸盐; L-β-高赖氨酸 二盐酸盐

Database IDs

• MDL Number: MFCD03427582
• PubChem SID: 162252448; 24845579
• PubChem CID: 16211062

CALCULATED PROPERTIES

• Acid pKa: 4.306838
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.930516
• LogD (pH = 7.4): -5.3841453
• Log P: -3.2447314
• Molar Refractivity: 42.4338 cm^3
• Polarizability: 17.199104 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C7H16N2O2 · 2HCl