2,1,3-benzothiadiazol-5-ylmethanamine hydrate hydrochloride

• ChemBase ID: 74673
• Molecular Formular: C7H10ClN3OS
• Molecular Mass: 219.6918
• Monoisotopic Mass: 219.02331064
• SMILES: s1nc2ccc(cc2n1)CN.Cl.O
• Canonical SMILES: NCc1ccc2c(c1)nsn2.O.Cl
• InChI: InChI=1S/C7H7N3S.ClH.H2O/c8-4-5-1-2-6-7(3-5)10-11-9-6;;/h1-3H,4,8H2;1H;1H2
• InChIKey: XSWHKFLUNQBPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-5-ylmethanamine hydrate hydrochloride
• IUPAC Traditional name: 2,1,3-benzothiadiazol-5-ylmethanamine hydrate hydrochloride
• Synonyms: (2,1,3-Benzothiadiazol-5-yl)methylamine hydrochloride hydrate; 5-(Aminomethyl)-2,1,3-benzothiadiazole hydrochloride hydrate

Database IDs

• MDL Number: MFCD05664815
• PubChem SID: 162039592
• PubChem CID: 18526449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.712044
• LogD (pH = 7.4): -0.5730246
• Log P: 1.2426434
• Molar Refractivity: 45.0138 cm^3
• Polarizability: 18.154531 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold