(3-aminopyridin-4-yl)methanol

• ChemBase ID: 16280
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c(N)cncc1)CO
• Canonical SMILES: OCc1ccncc1N
• InChI: InChI=1S/C6H8N2O/c7-6-3-8-2-1-5(6)4-9/h1-3,9H,4,7H2
• InChIKey: VXHFPFMVXWCZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopyridin-4-yl)methanol
• IUPAC Traditional name: (3-aminopyridin-4-yl)methanol
• Synonyms: (3-Amino-pyridin-4-yl)-methanol; (3-aminopyridin-4-yl)methanol; (3-Amino-pyridin-4-yl)-methanol; (3-Amino-4-pyridinyl)methanol

Database IDs

• CAS Number: 152398-05-5
• MDL Number: MFCD06658330
• PubChem SID: 160979587
• PubChem CID: 14950620

CALCULATED PROPERTIES

• Acid pKa: 14.76474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1143879
• LogD (pH = 7.4): -0.84600353
• Log P: -0.84070235
• Molar Refractivity: 35.4174 cm^3
• Polarizability: 13.029423 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C; 118 - 120 °C; 118.7-118.9°C
• Hydrophobicity(logP): -0.32

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8N2O

DETAILS

Sigma Aldrich - ADE000287

Other Notes
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