Isoquinoline-5-boronic acid

The chemical with CAS registry number of 371766-08-4 is known as Isoquinolin-5-ylboronic acid, whose IUPAC name and product name are the same. It belongs to product categories of Blocks; BoronicAcids; Quinolines; Quinoline&Isoquinoline; Isoquinoline; Organoborons and Derivatives; Heteroaryl. In addition, the formula is C₉H₈BNO₂ and the molecular weight is 172.98.

Physical properties about Isoquinolin-5-ylboronic acid are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 0.96; (5)ACD/BCF (pH 5.5): 5.35; (6)ACD/BCF (pH 7.4): 2.58; (7)ACD/KOC (pH 5.5): 111.86; (8)ACD/KOC (pH 7.4): 53.99; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 31.35Ų; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 48.64 cm³; (15)Molar Volume: 134.2 cm³; (16)Polarizability: 19.28×10^-24cm³; (17)Surface Tension: 59.1 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 207.3 °C; (20)Enthalpy of Vaporization: 70.93 kJ/mol; (21)Boiling Point: 419.1 °C at 760 mmHg; (22)Vapour Pressure: 8.96E-08 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: OB(O)c1cccc2c1ccnc2
2. InChI: InChI=1/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
3. InChIKey: XKEYHBLSCGBBGU-UHFFFAOYAN
4. Std. InChI: InChI=1S/C9H8BNO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6,12-13H
5. Std. InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N