1-({6-[(1-hydroxyethyl)amino]-1,2,4,5-tetrazin-3-yl}amino)ethan-1-ol

• ChemBase ID: 57637
• Molecular Formular: C6H12N6O2
• Molecular Mass: 200.19848
• Monoisotopic Mass: 200.10217365
• SMILES: c1(nnc(nn1)NC(C)O)NC(C)O
• Canonical SMILES: CC(Nc1nnc(nn1)NC(O)C)O
• InChI: InChI=1S/C6H12N6O2/c1-3(13)7-5-9-11-6(12-10-5)8-4(2)14/h3-4,13-14H,1-2H3,(H,7,9,10)(H,8,11,12)
• InChIKey: ZKOHQEBJJVPHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({6-[(1-hydroxyethyl)amino]-1,2,4,5-tetrazin-3-yl}amino)ethan-1-ol
• IUPAC Traditional name: 1-({6-[(1-hydroxyethyl)amino]-1,2,4,5-tetrazin-3-yl}amino)ethanol
• Synonyms: 1,1'-[1,2,4,5-Tetrazine-3,6-diyldi(imino)]-diethanol

Database IDs

• MDL Number: MFCD13248704
• PubChem SID: 162062400
• PubChem CID: 46318265

CALCULATED PROPERTIES

• Acid pKa: 7.9983253
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.7970859
• LogD (pH = 7.4): -1.8880937
• Log P: -1.795778
• Molar Refractivity: 55.5948 cm^3
• Polarizability: 17.8719 Å^3
• Polar Surface Area: 116.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false