Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
503555-96-2 / 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Basic Information
CAS
503555-96-2
Multi CAS
Yes
Molecular Formula
C12H14CLNO4
Molecular Weight
271.690000
Exact Mass
271.061136
InChI
InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-7-4-5-9(13)8(6-7)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
QNRXWUBPCIBQMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.27
TPSA
75.63
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
2.8
Consensus LogP
3.06
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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