(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid hydrate dihydrochloride

• ChemBase ID: 152464
• Molecular Formular: C6H18Cl2N2O4
• Molecular Mass: 253.12412
• Monoisotopic Mass: 252.06436243
• SMILES: C(C[C@@H](C(=O)O)N)[C@H](CN)O.O.Cl.Cl
• Canonical SMILES: NC[C@@H](CC[C@@H](C(=O)O)N)O.O.Cl.Cl
• InChI: InChI=1S/C6H14N2O3.2ClH.H2O/c7-3-4(9)1-2-5(8)6(10)11;;;/h4-5,9H,1-3,7-8H2,(H,10,11);2*1H;1H2/t4-,5+;;;/m1.../s1
• InChIKey: AQDHDEQAXDPVJQ-LEIZOONBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-2,6-diamino-5-hydroxyhexanoic acid hydrate dihydrochloride
• IUPAC Traditional name: L-hydroxylysine hydrate dihydrochloride
• Synonyms: (2S,5R)-2,6-Diamino-5-hydroxycaproic acid dihydrochloride; (5R)-5-Hydroxy-L-lysine dihydrochloride monohydrate; (2S,5R)-2,6-二氨基-5-羟基己酸 二盐酸盐; (5R)-5-羟基-L-赖氨酸 二盐酸盐 一水合物

Database IDs

• CAS Number: 172213-74-0(anhydrous)
• MDL Number: MFCD00210056
• Beilstein Number: 8010462
• PubChem SID: 162246609; 24879161
• PubChem CID: 16217094

CALCULATED PROPERTIES

• Acid pKa: 2.4473858
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.9695425
• LogD (pH = 7.4): -5.707041
• Log P: -4.414213
• Molar Refractivity: 39.171 cm^3
• Polarizability: 16.03129 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +11.5±1.0°, c = 1% in 6 M HCl

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥99.0% (AT)
• Empirical Formula (Hill Notation): C6H14N2O3 · 2HCl · H2O