2-[(dimethylamino)methyl]pyridin-3-ol

• ChemBase ID: 110290
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: CN(C)Cc1ncccc1O
• Canonical SMILES: CN(Cc1ncccc1O)C
• InChI: InChI=1S/C8H12N2O/c1-10(2)6-7-8(11)4-3-5-9-7/h3-5,11H,6H2,1-2H3
• InChIKey: NUMYETXZBQVFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]pyridin-3-ol
• Synonyms: 2-Dimethylaminomethyl-3-pyridinol; 2-(Dimethylaminomethyl)-3-hydroxypyridine; 2-((Dimethylamino)methyl)pyridin-3-ol; 2(-DIMETHYLAMINOMETHYL)-3-PYRIDOL; 2-(二甲基氨甲基)-3-羟基吡啶; 2-二甲胺甲基-3-吡啶醇

Database IDs

• CAS Number: 2168-13-0
• EC Number: 218-510-9
• MDL Number: MFCD00006347
• PubChem SID: 162095967; 24893436
• PubChem CID: 75108

CALCULATED PROPERTIES

• Acid pKa: 8.058341
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6780095
• LogD (pH = 7.4): -0.07956322
• Log P: -0.013794155
• Molar Refractivity: 43.9025 cm^3
• Polarizability: 17.08065 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C(lit.)
• Boiling Point: 98 °C/4 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

MP Biomedicals - 05214454

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D142700

Packaging
5 g in glass bottle