[1,3-bis(carbamoylsulfanyl)propan-2-yl]dimethylamine hydrochloride

• ChemBase ID: 158292
• Molecular Formular: C7H16ClN3O2S2
• Molecular Mass: 273.80384
• Monoisotopic Mass: 273.03724645
• SMILES: CN(C)C(CSC(=O)N)CSC(=O)N.Cl
• Canonical SMILES: CN(C(CSC(=O)N)CSC(=O)N)C.Cl
• InChI: InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H
• InChIKey: MSHXTAQSSIEBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3-bis(carbamoylsulfanyl)propan-2-yl]dimethylamine hydrochloride
• IUPAC Traditional name: cartap hydrochloride
• Synonyms: Cartap hydrochloride; 杀螟丹盐酸盐

Database IDs

• CAS Number: 15263-52-2
• EC Number: 239-309-2
• MDL Number: MFCD01311812
• Beilstein Number: 5157539
• PubChem SID: 162252428; 24869623
• PubChem CID: 30913

CALCULATED PROPERTIES

• Acid pKa: 16.461765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8627684
• LogD (pH = 7.4): -1.1267489
• Log P: 0.07478043
• Molar Refractivity: 60.8971 cm^3
• Polarizability: 23.823875 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD1225000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H15N3O2S2 · HCl

DETAILS

Sigma Aldrich - 45995

Legal Information
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