4-methylpiperazin-1-amine

• ChemBase ID: 89085
• Molecular Formular: C5H13N3
• Molecular Mass: 115.17682
• Monoisotopic Mass: 115.11094743
• SMILES: N1(CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)N
• InChI: InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3
• InChIKey: RJWLLQWLBMJCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazin-1-amine
• IUPAC Traditional name: 4-methylpiperazin-1-amine
• Synonyms: 1-Amino-4-methylpiperazine; 4-methylpiperazin-1-amine; 1-Amino-4-methylpiperazine; 1-氨基-4-甲基哌嗪

Database IDs

• CAS Number: 6928-85-4
• EC Number: 230-053-7
• MDL Number: MFCD00006154
• Beilstein Number: 103334
• PubChem SID: 162075971; 24855473
• PubChem CID: 81349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.500139
• LogD (pH = 7.4): -1.7232804
• 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

• Boiling Point: 172-175 °C(lit.); 172-175°C
• Flash Point: 145.4 °F; 63 °C; 70°C(158°F)
• Density: 0.957 g/mL at 25 °C(lit.); 0.960
• Refractive Index: 1.4840; n20/D 1.485(lit.)

Safety Information

• Storage Warning: Air & Light Sensitive
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 34
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H13N3

DETAILS

Sigma Aldrich - 255688

Packaging
25, 100 g in glass bottle