bis(heptan-2-aminium) sulfate

• ChemBase ID: 302101
• Molecular Formular: C14H36N2O4S
• Molecular Mass: 328.51164
• Monoisotopic Mass: 328.23957864
• SMILES: CCCCCC(C)[NH3+].CCCCCC(C)[NH3+].[O-]S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCCCCC([NH3+])C.CCCCCC([NH3+])C
• InChI: InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)
• InChIKey: XKUUMWKWUZRRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(heptan-2-aminium) sulfate
• IUPAC Traditional name: bis(heptan-2-aminium) sulfate
• Synonyms: (+/-)-2-Heptylamine sulfate; (+/-)-1-Methylhexylamine sulfate; (±)-2-Aminoheptane sulfate; (±)-2-氨基庚烷硫酸盐

Database IDs

• CAS Number: 6411-75-2
• EC Number: 229-113-5
• MDL Number: MFCD00050844
• Beilstein Number: 3703311
• Merck Index: 149802

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.0235083
• LogD (pH = 7.4): -0.727207
• Log P: 2.0041525
• Molar Refractivity: 48.706 cm^3
• Polarizability: 15.112125 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289-291°C

Safety Information

• RTECS: MQ5600000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%