1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 121377
• Molecular Formular: CH3N5
• Molecular Mass: 85.06802
• Monoisotopic Mass: 85.03884512
• SMILES: n1c([nH]nn1)N
• Canonical SMILES: Nc1nnn[nH]1
• InChI: InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)
• InChIKey: ULRPISSMEBPJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3,4-tetrazol-5-amine; 2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 5-amino-1H-tetrazole; 2H-1,2,3,4-tetrazol-5-amine
• Synonyms: 5-Amino-1H-tetrazole; 5-Aminotetrazole; 1H-tetrazol-5-amine; 4418-61-5; 5-氨基四氮唑

Database IDs

• CAS Number: 4418-61-5
• EC Number: 224-581-7
• MDL Number: MFCD00005248
• PubChem SID: 24879141; 162215730
• PubChem CID: 20467

CALCULATED PROPERTIES

• Acid pKa: 8.66922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5177386
• LogD (pH = 7.4): -0.53963876
• Log P: -0.5174516
• Molar Refractivity: 22.6555 cm^3
• Polarizability: 6.694303 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-205 °C(lit.)

Safety Information

• RTECS: XF7465000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2735
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): CH3N5

DETAILS

Sigma Aldrich - 550728

Packaging
100, 500 g in poly bottle