5-(methoxymethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 37582
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: s1c(nnc1COC)N
• Canonical SMILES: COCc1nnc(s1)N
• InChI: InChI=1S/C4H7N3OS/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
• InChIKey: ZLDOCTTXAVVDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(Methoxymethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 15884-86-3
• MDL Number: MFCD01203002
• PubChem SID: 161000889
• PubChem CID: 660844

CALCULATED PROPERTIES

• Acid pKa: 14.094502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44744262
• LogD (pH = 7.4): -0.44744095
• Log P: -0.44744086
• Molar Refractivity: 36.457 cm^3
• Polarizability: 12.883942 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%