(2R)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride

• ChemBase ID: 151574
• Molecular Formular: C6H13Cl2N3O
• Molecular Mass: 214.09292
• Monoisotopic Mass: 213.04356741
• SMILES: c1c(nc[nH]1)C[C@H](CO)N.Cl.Cl
• Canonical SMILES: OC[C@@H](Cc1nc[nH]c1)N.Cl.Cl
• InChI: InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m1../s1
• InChIKey: FRCAFNBBXRWXQA-ZJIMSODOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
• IUPAC Traditional name: (2R)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride
• Synonyms: D-Histidinol dihydrochloride; D(+)-组胺醇 二盐酸盐

Database IDs

• CAS Number: 75614-84-5
• MDL Number: MFCD00012700
• PubChem SID: 24870630; 162245727
• PubChem CID: 12310525

CALCULATED PROPERTIES

• Acid pKa: 14.317252
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8989964
• LogD (pH = 7.4): -3.1537137
• Log P: -1.3313061
• Molar Refractivity: 37.6259 cm^3
• Polarizability: 14.748323 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195 °C(lit.)
• Optical Rotation: [α]20/D +3°, c = 1 in H2O

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H11N3O · 2HCl

DETAILS

Sigma Aldrich - 470007

Packaging
1 g in glass bottle