[3-amino-4-(methylamino)phenyl]methanol

• ChemBase ID: 101811
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(c(ccc(c1)CO)NC)N
• Canonical SMILES: OCc1ccc(c(c1)N)NC
• InChI: InChI=1S/C8H12N2O/c1-10-8-3-2-6(5-11)4-7(8)9/h2-4,10-11H,5,9H2,1H3
• InChIKey: ZWGAKEBIGFXTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-amino-4-(methylamino)phenyl]methanol
• IUPAC Traditional name: [3-amino-4-(methylamino)phenyl]methanol
• Synonyms: [3-amino-4-(methylamino)phenyl]methanol

Database IDs

• CAS Number: 910037-29-5
• MDL Number: MFCD09966167
• PubChem SID: 162087635
• PubChem CID: 42556128

CALCULATED PROPERTIES

• Acid pKa: 15.238676
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.23425207
• LogD (pH = 7.4): -0.15141739
• Log P: -0.15025178
• Molar Refractivity: 47.7681 cm^3
• Polarizability: 16.903233 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%