hexane-1,6-diamine dihydrochloride

• ChemBase ID: 144857
• Molecular Formular: C6H18Cl2N2
• Molecular Mass: 189.12652
• Monoisotopic Mass: 188.08470395
• SMILES: C(CCCN)CCN.Cl.Cl
• Canonical SMILES: NCCCCCCN.Cl.Cl
• InChI: InChI=1S/C6H16N2.2ClH/c7-5-3-1-2-4-6-8;;/h1-8H2;2*1H
• InChIKey: XMVQMBLTFKAIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexane-1,6-diamine dihydrochloride
• IUPAC Traditional name: 1,6-diaminohexane dihydrochloride
• Synonyms: 1,6-Hexanediamine dihydrochloride; Hexamethylenediamine dihydrochloride; 1,6-己二胺 二盐酸盐; 六亚甲基二胺 二盐酸盐

Database IDs

• CAS Number: 6055-52-3
• EC Number: 227-977-8
• MDL Number: MFCD00012528
• PubChem SID: 24854890; 162239069
• PubChem CID: 2786615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.003959
• LogD (pH = 7.4): -5.1644053
• Log P: 0.044017065
• Molar Refractivity: 36.5806 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-257 °C(lit.)

Safety Information

• RTECS: MO1312000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: H2N(CH2)6NH2 · 2HCl

DETAILS

Sigma Aldrich - 247731

Packaging
25, 100 g in glass bottle