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CAS 1621438-71-8 4-Chloro-3-(cyclopropylaminocarbonyl)phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1621438-71-8

4-Chloro-3-(cyclopropylaminocarbonyl)phenylboronic acid pinacol ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251210 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1621438-71-8
  • Purity/Analytical Methods: >99.0%
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1621438-71-8 / 2-chloro-N-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 1621438-71-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621438-71-8
Multi CAS
No
Molecular Formula
C16H21BClNO3
Molecular Weight
321.600000
Exact Mass
321.130301
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)C(=O)NC3CC3
InChI
InChI=1S/C16H21BClNO3/c1-15(2)16(3,4)22-17(21-15)10-5-8-13(18)12(9-10)14(20)19-11-6-7-11/h5,8-9,11H,6-7H2,1-4H3,(H,19,20)
InChIKey
JYYZOEZRCJOJAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.66
TPSA
47.56

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.53
Consensus LogP
2.43
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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