[6-(dimethylamino)pyridin-3-yl]boronic acid hydrate

• ChemBase ID: 84744
• Molecular Formular: C7H13BN2O3
• Molecular Mass: 184.00072
• Monoisotopic Mass: 184.10192269
• SMILES: n1c(ccc(c1)B(O)O)N(C)C.O
• Canonical SMILES: OB(c1ccc(nc1)N(C)C)O.O
• InChI: InChI=1S/C7H11BN2O2.H2O/c1-10(2)7-4-3-6(5-9-7)8(11)12;/h3-5,11-12H,1-2H3;1H2
• InChIKey: KIAVEKTZSDRSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(dimethylamino)pyridin-3-yl]boronic acid hydrate
• IUPAC Traditional name: 6-(dimethylamino)pyridin-3-ylboronic acid hydrate
• Synonyms: 5-Borono-2-(dimethylamino)pyridine hydrate; 6-(Dimethylamino)pyridine-3-boronic acid hydrate; 2-(DIMETHYLAMINO)PYRIDINE-5-BORONIC ACID HYDRATE

Database IDs

• CAS Number: 579525-46-5; 1256355-24-4
• MDL Number: MFCD06656059
• PubChem SID: 162071860
• PubChem CID: 44119093

CALCULATED PROPERTIES

• Acid pKa: 8.737002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0633932
• LogD (pH = 7.4): 1.2672395
• Log P: 1.2909
• Molar Refractivity: 43.1887 cm^3
• Polarizability: 17.46349 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%