benzene-1,3-diamine; sulfuric acid

• ChemBase ID: 293982
• Molecular Formular: C6H10N2O4S
• Molecular Mass: 206.2196
• Monoisotopic Mass: 206.03612781
• SMILES: Nc1cccc(N)c1.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1cccc(c1)N
• InChI: InChI=1S/C6H8N2.H2O4S/c7-5-2-1-3-6(8)4-5;1-5(2,3)4/h1-4H,7-8H2;(H2,1,2,3,4)
• InChIKey: LDXYDHGRKFMULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-diamine; sulfuric acid
• IUPAC Traditional name: developer C; sulfuric acid
• Synonyms: Benzene-1,3-diamine sulfate

Database IDs

• CAS Number: 541-70-8
• MDL Number: MFCD00060223
• PubChem SID: 180679513
• PubChem CID: 10942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.026369793
• LogD (pH = 7.4): 0.31023648
• Log P: 0.3153939
• Molar Refractivity: 35.4588 cm^3
• Polarizability: 12.615376 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%