N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid

• ChemBase ID: 157033
• Molecular Formular: C7H13NO4S3
• Molecular Mass: 271.37742
• Monoisotopic Mass: 271.0006709
• SMILES: CN(C)C1CSSSC1.C(=O)(C(=O)O)O
• Canonical SMILES: CN(C1CSSSC1)C.OC(=O)C(=O)O
• InChI: InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ICTQUFQQEYSGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1,2,3-trithian-5-amine; oxalic acid
• IUPAC Traditional name: oxalic acid; thiocyclam
• Synonyms: Thiocyclam hydrogenoxalate; 杀虫环 草酸氢盐

Database IDs

• EC Number: 250-859-2
• MDL Number: MFCD00211369
• Beilstein Number: 4771240
• PubChem SID: 162251170; 24870036
• PubChem CID: 35969

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1827699
• LogD (pH = 7.4): 0.58696455
• Log P: 1.3424895
• Molar Refractivity: 48.7885 cm^3
• Polarizability: 20.015902 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >130 °C; >266 °F

Safety Information

• RTECS: YL8300000
• 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: 36/37-46-60-61
• 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): C5H11NS3 · C2H2O4

DETAILS

Sigma Aldrich - 31716

Legal Information
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