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Basic Information
CAS No.: 913835-85-5
Name: 4-(3-METHOXYPROPYLCARBAMOYL)PHENYLBORONIC ACID
Molecular Structure:
Molecular Structure of 913835-85-5 (4-(3-METHOXYPROPYLCARBAMOYL)PHENYLBORONIC ACID)
Formula: C11H16BNO4
Molecular Weight: 237.06
Synonyms: Boronicacid, [4-[[(3-methoxypropyl)amino]carbonyl]phenyl]- (9CI);
Density: 1.18 g/cm3
Melting Point: 130-133℃
Hazard Symbols: IrritantXi
PSA: 78.79000
LogP: -0.47640
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Specification

The Boronicacid, B-[4-[[(3-methoxypropyl)amino]carbonyl]phenyl]-, with CAS registry number 913835-85-5, belongs to the following product categories: (1)Blocks; (2)BoronicAcids. It has the systematic name of [4-(3-methoxypropylcarbamoyl)phenyl]boronic acid. And the chemical formula of this chemical is C11H16BNO4.

Physical properties of Boronicacid, B-[4-[[(3-methoxypropyl)amino]carbonyl]phenyl]-: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.38; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 78.79 Å2; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 61.94 cm3; (11)Molar Volume: 199.9 cm3; (12)Polarizability: 24.55×10-24cm3; (13)Surface Tension: 47.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)NCCCOC)(O)O
(2)InChI: InChI=1/C11H16BNO4/c1-17-8-2-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
(3)InChIKey: XYVBRVOOLKNOIC-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C11H16BNO4/c1-17-8-2-7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
(5)Std. InChIKey: XYVBRVOOLKNOIC-UHFFFAOYSA-N