CAS 389621-81-2 (4-(Pyrrolidine-1-carbonyl)phenyl)boronic acid (HCID 2773571)

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Basic information

CAS: 389621-81-2
Standard SMILES: O=C(c1ccc(B(O)O)cc1)N1CCCC1
InChIKey: VKPBESPVHGDDJS-UHFFFAOYSA-N
Molecular formula: C11H14BNO3
Average molar mass: 219.05 g/mol
Monoisotopic mass: 219.10667371

Overview

See also: 4-(Pyrrolidine-1-carbonyl)benzeneboronic acid (annotation moved to).

Names & identifiers

Preferred name: (4-(Pyrrolidine-1-carbonyl)phenyl)boronic acid
IUPAC: [4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
English name: 4-(Pyrrolidine-1-carbonyl)phenylboronic acid
Molecular formula: C11H14BNO3
Molecular weight: 219.05

Names & synonyms

(4-(Pyrrolidine-1-carbonyl)phenyl)boronic acid[4-(pyrrolidine-1-carbonyl)phenyl]boronic AcidDTXSID70378561RefChem:1050385DTXCID20329588389621-81-24-(Pyrrolidine-1-carbonyl)phenylboronic acid4-Pyrrolidinylcarbonylphenylboronic acidMFCD03411950BORONIC ACID, [4-(1-PYRROLIDINYLCARBONYL)PHENYL]-(4-BORONOPHENYL)(PYRROLIDIN-1-YL)METHANONE4-[(PYRROLIDIN-1-YL)CARBONYL]BENZENEBORONIC ACID

Show more names

4-(1-PyrroL1-(4-Boronobenzoyl)pyrrolidineN-PYRROLIDINYL 4-BORONOBENZAMIDE4-Pyrrolidinylcarbonylphenylboronicaci4-Pyrrolinylcarbonylphenylboronic acid,4-(1-PYRROLIDINYLCARBONYL)PHENYLBORONIC ACID4-(PYRROLIDINE-1-CARBONYL)BENZENEBORONIC ACID

4-[(1-Pyrrolidinyl)carbonyl]phenylboronic Acid[4-(pyrrolidin-1-ylcarbonyl)phenyl]boronic acidBC0020434-BORONO-N-(1-PYRROLIDINYL)BENZAMIDESCHEMBL204078[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-BORONIC ACIDVKPBESPVHGDDJS-UHFFFAOYSA-NAKOS015855864

Properties

Computed structural properties

Topological polar surface area: 60.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: 136 · 136-140°C
Boiling point: 446.9 · 446.9±47.0 °C(Predicted)
Density: 1.26 · 1.26
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 8.18 · 8.18±0.16(Predicted)
color: White to Light yellow
CAS DataBase Reference: 389621 · 389621-81-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-36
Safety Statements: 26 · 26-36/37/39