1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 150214
• Molecular Formular: C5H11N5S
• Molecular Mass: 173.23934
• Monoisotopic Mass: 173.07351638
• SMILES: CN(C)CCn1c(nnn1)S
• Canonical SMILES: CN(CCn1nnnc1S)C
• InChI: InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
• InChIKey: ODDAWJGQWOGBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-[2-(Dimethylamino)ethyl]-1H-tetrazole-5-thiol; 1-[2-(dimethylamino)ethyl]-1H-tetrazole-5-thiol; 1-(2-二甲基氨基乙基)-1H-5-巯基-四氮唑

Database IDs

• CAS Number: 610607-68-6; 61607-68-9
• EC Number: 262-868-9
• MDL Number: MFCD00082923
• PubChem SID: 162244375; 24874266
• PubChem CID: 3017268

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.3137965
• LogD (pH = 7.4): -0.73444015
• Log P: -0.5784693
• Molar Refractivity: 59.0368 cm^3
• Polarizability: 17.313442 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.456343
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 215 °C (dec.)(lit.); 223 - 225°C
• Hydrophobicity(logP): 0.2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H11N5S

DETAILS

Sigma Aldrich - 522333

Packaging
10 g in glass bottle