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CAS 1228181-35-8 3-Chloro-4-(cyclopropylMethoxy)phenylboronic acid molecular structure lightbox
CAS RN: 1228181-35-8

3-Chloro-4-(cyclopropylMethoxy)phenylboronic acid

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260101 100mg In stock Shanghai Inquiry
Batchno.20250321 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20251006 1g In stock Shanghai Inquiry
Batchno.20251128 250mg In stock Shanghai Inquiry
Batchno.20250425 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1228181-35-8
  • Purity/Analytical Methods: >99.0%
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1228181-35-8 / [3-chloro-4-(cyclopropylmethoxy)phenyl]boronic acid

Standard CAS: 1228181-35-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228181-35-8
Multi CAS
No
Molecular Formula
C10H12BClO3
Molecular Weight
226.460000
Exact Mass
226.056802
SMILES
B(C1=CC(=C(C=C1)OCC2CC2)Cl)(O)O
InChI
InChI=1S/C10H12BClO3/c12-9-5-8(11(13)14)3-4-10(9)15-6-7-1-2-7/h3-5,7,13-14H,1-2,6H2
InChIKey
YLVUHBXIJHCZOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.5
TPSA
49.69

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.81
Consensus LogP
0.78
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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