[4-(aminomethyl)phenyl]methanol

• ChemBase ID: 58816
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(ccc(cc1)CO)CN
• Canonical SMILES: NCc1ccc(cc1)CO
• InChI: InChI=1S/C8H11NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,5-6,9H2
• InChIKey: WMOUKOAUAFESMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)phenyl]methanol
• IUPAC Traditional name: [4-(aminomethyl)phenyl]methanol
• Synonyms: N-[[3-(Aminomethyl)phenyl]methyl]ethanimidamide Dihydrochloride; 1400W; N-(3-(Aminomethyl)benzyl)acetamidine Dihydrochloride; [4-(Aminomethyl)phenyl]methanol; 4-(Aminomethyl)benzyl alcohol 97%; (4-(AMinoMethyl)phenyl)Methanol; (4-AMINOMETHYL-PHENYL)-METHANOL; 4-Aminomethylbenzyl alcohol

Database IDs

• CAS Number: 39895-56-2; 214358-33-5; 34403-46-8
• MDL Number: MFCD06213766
• PubChem SID: 162063579
• PubChem CID: 6496943

CALCULATED PROPERTIES

• Acid pKa: 15.005069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6556318
• LogD (pH = 7.4): -1.7116555
• Log P: 0.33166447
• Molar Refractivity: 41.3473 cm^3
• Polarizability: 16.156628 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 213-220°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - A614250

A selective inducible nitric oxide synthase (iNOS) inhibitor. A long-acting human iNOS inhibitor possessing an IC50 value of 2.0uM.

REFERENCES

• Garvey, E.P., et al.: J. Biol. Chem., 272, 4959 (1997)
• Thomsen, L.L., et al.: Cancer Res., 57, 3300 (1997)