2-(aminomethyl)phenol

• ChemBase ID: 12206
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: c1(c(cccc1)CN)O
• Canonical SMILES: NCc1ccccc1O
• InChI: InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2
• InChIKey: KPRZOPQOBJRYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)phenol
• IUPAC Traditional name: 2-(aminomethyl)phenol
• Synonyms: 2-(Aminomethyl)phenol; α-Amino-o-cresol; 2-(Aminomethyl)phenol; 2-Hydroxybenzenemethanamine; NSC 127870; Salicylamine; o-Hydroxybenzylamine; 2-Hydroxybenzylamine; 2-Hydroxybenzylamine; (2-Hydroxyphenyl)methylamine

Database IDs

• CAS Number: 932-30-9
• MDL Number: MFCD00870498
• PubChem SID: 160975513
• PubChem CID: 70267

CALCULATED PROPERTIES

• Acid pKa: 8.32269
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.154139
• LogD (pH = 7.4): -1.0316718
• Log P: -0.18066746
• Molar Refractivity: 36.5123 cm^3
• Polarizability: 14.301682 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-126°C; 126 - 128°C; 126-129°C
• Hydrophobicity(logP): 0.377

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - H809725

A potent γ-ketoaldehyde scavenger that has been shown to protects cardiac sodium channel (NaV1.5) from oxidant-induced inactivation

REFERENCES

• Zagol-Ikapitte, I. et al.: Pharmaceutics, 2, 18 (2010)
• Nakajima, T. et al.: J. Mol. Cell. Cardiol., 48, 352 (2010)
• Davies, S.S. et al.: Biochem., 45, 15756 (2010)