![CAS 893423-62-6 N-[2-Chloro-3-formyl-4-pyridinyl]carbamic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/893423-62-6.gif)
CAS RN: 893423-62-6
N-[2-Chloro-3-formyl-4-pyridinyl]carbamic acid tert-butyl ester
- Product code: SSC-201240
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, 5g, 10g
- Available purity: >97%
- 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.
893423-62-6 / tert-butyl N-(2-chloro-3-formyl-4-pyridinyl)carbamate
Basic Information
CAS
893423-62-6
Multi CAS
Yes
Molecular Formula
C11H13CLN2O3
Molecular Weight
256.680000
Exact Mass
256.061470
InChI
InChI=1S/C11H13ClN2O3/c1-11(2,3)17-10(16)14-8-4-5-13-9(12)7(8)6-15/h4-6H,1-3H3,(H,13,14,16)
InChIKey
YNHFPXDHWTUUCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.49
TPSA
68.29
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly 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)
-2.23
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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