2-(pyridin-4-ylmethoxy)acetic acid hydrate hydrochloride

• ChemBase ID: 51292
• Molecular Formular: C8H12ClNO4
• Molecular Mass: 221.63818
• Monoisotopic Mass: 221.04548555
• SMILES: C(=O)(O)COCc1ccncc1.Cl.O
• Canonical SMILES: OC(=O)COCc1ccncc1.O.Cl
• InChI: InChI=1S/C8H9NO3.ClH.H2O/c10-8(11)6-12-5-7-1-3-9-4-2-7;;/h1-4H,5-6H2,(H,10,11);1H;1H2
• InChIKey: SZFSJJROWPXBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-ylmethoxy)acetic acid hydrate hydrochloride
• IUPAC Traditional name: (pyridin-4-ylmethoxy)acetic acid hydrate hydrochloride
• Synonyms: 2-(Pyridin-4-ylmethoxy)acetic acid hydrochloride hydrate

Database IDs

• MDL Number: MFCD16090036
• PubChem SID: 162056055
• PubChem CID: 49757602

CALCULATED PROPERTIES

• Acid pKa: 3.3444393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5844257
• LogD (pH = 7.4): -3.0959284
• Log P: -0.99061686
• Molar Refractivity: 41.5528 cm^3
• Polarizability: 16.20512 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%