4-methylpiperazin-1-amine hydrate dihydrochloride

• ChemBase ID: 146869
• Molecular Formular: C5H17Cl2N3O
• Molecular Mass: 206.11398
• Monoisotopic Mass: 205.07486754
• SMILES: CN1CCN(CC1)N.O.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)N.O.Cl.Cl
• InChI: InChI=1S/C5H13N3.2ClH.H2O/c1-7-2-4-8(6)5-3-7;;;/h2-6H2,1H3;2*1H;1H2
• InChIKey: UPJWXQREHFVMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazin-1-amine hydrate dihydrochloride
• IUPAC Traditional name: 4-methylpiperazin-1-amine hydrate dihydrochloride
• Synonyms: 1-Amino-4-methylpiperazine dihydrochloride monohydrate; 1-氨基-4-甲基哌嗪 二盐酸盐 一水合物

Database IDs

• CAS Number: 40675-60-3
• EC Number: 255-031-4
• MDL Number: MFCD00167307
• PubChem SID: 24891097; 162241061
• PubChem CID: 2723600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4877734
• LogD (pH = 7.4): -1.7231531
• Log P: -1.0209006
• Molar Refractivity: 35.2276 cm^3
• Polarizability: 13.592126 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)

Safety Information

• RTECS: TK8062000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H13N3 · 2HCl · H2O

DETAILS

Sigma Aldrich - A65131

Packaging
1 g in glass bottle