dihydrochloride

• ChemBase ID: 141004
• Molecular Formular: Cl2
• Molecular Mass: 70.906
• Monoisotopic Mass: 69.93770536
• SMILES: Cl.Cl
• Canonical SMILES: Cl.Cl
• InChI: InChI=1S/2ClH/h2*1H
• InChIKey: IXCSERBJSXMMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrochloride
• IUPAC Traditional name: dihydrochloride
• Synonyms: O,O′-Diaminopropane-1,3-diol dihydrochloride; O,O′-1,3-Propanediylbishydroxylamine dihydrochloride; O,O′-二氨基丙烷-1,3-二醇 二盐酸盐; O,O′-1,3-丙二基双羟胺 二盐酸盐

Database IDs

• CAS Number: 104845-82-1
• PubChem SID: 162235240
• PubChem CID: 21225539

CALCULATED PROPERTIES

• Acid pKa: -7.0
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.8327582
• LogD (pH = 7.4): 0.8327582
• Log P: 0.6123387
• Molar Refractivity: 6.4156 cm^3
• Polarizability: 2.631939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; 99.0-101.0% (with AgNO3, T)
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C3H10N2O2 · 2HCl

DETAILS

Sigma Aldrich - 689122

Packaging
1, 5 g in glass bottle
Application
Reactant for preparation of:
• Dinitrobenzamide-TEMPO derivatives1
• Oxa-azamacrocycles2
• Adamantylalkoxyurea derivatives3