(4-methoxypyridin-3-yl)boronic acid hydrate

• ChemBase ID: 90433
• Molecular Formular: C6H10BNO4
• Molecular Mass: 170.9589
• Monoisotopic Mass: 171.07028821
• SMILES: n1cc(c(cc1)OC)B(O)O.O
• Canonical SMILES: COc1ccncc1B(O)O.O
• InChI: InChI=1S/C6H8BNO3.H2O/c1-11-6-2-3-8-4-5(6)7(9)10;/h2-4,9-10H,1H3;1H2
• InChIKey: ZBZNLBIHQORSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxypyridin-3-yl)boronic acid hydrate
• IUPAC Traditional name: 4-methoxypyridin-3-ylboronic acid hydrate
• Synonyms: 3-Borono-4-methoxypyridine monohydrate; 4-Methoxypyridine-3-boronic acid monohydrate; 4-METHOXYPYRIDINE-3-BORONIC ACID HYDRATE

Database IDs

• CAS Number: 355004-67-0
• MDL Number: MFCD07186213
• PubChem SID: 162077241
• PubChem CID: 44119671

CALCULATED PROPERTIES

• Acid pKa: 8.064049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18114504
• LogD (pH = 7.4): -0.016977588
• Log P: 0.0752
• Molar Refractivity: 34.9098 cm^3
• Polarizability: 15.180606 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%