CAS RN: 1704080-64-7
(5-(N-cyclopropylsulfaMoyl)-2-Methoxyphenyl)boronic acid
- Product code: SSC-074976
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1704080-64-7 / [5-(cyclopropylsulfamoyl)-2-methoxyphenyl]boronic acid
Basic Information
CAS
1704080-64-7
Multi CAS
No
Molecular Formula
C10H14BNO5S
Molecular Weight
271.100000
Exact Mass
271.068574
SMILES
B(C1=C(C=CC(=C1)S(=O)(=O)NC2CC2)OC)(O)O
InChI
InChI=1S/C10H14BNO5S/c1-17-10-5-4-8(6-9(10)11(13)14)18(15,16)12-7-2-3-7/h4-7,12-14H,2-3H2,1H3
InChIKey
ULCCIKNCYFZGNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
66.16
TPSA
95.86
LogP / Solubility
WLOGP
-1.18
MLOGP
-1.03
XLogP3
-1.18
Consensus LogP
-1.13
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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