CAS RN: 400777-00-6
CARBAMIC ACID, (6-CHLORO-4-IODO-3-PYRIDINYL)-, 1,1-DIMETHYLETHYL ESTER
- Product code: SSC-148016
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: 0.25g, 1g
- 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.
400777-00-6 / tert-butyl N-(6-chloro-4-iodo-3-pyridinyl)carbamate
Basic Information
CAS
400777-00-6
Multi CAS
No
Molecular Formula
C11H12LiN2O2
Molecular Weight
354.570000
Exact Mass
353.963200
InChI
InChI=1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-5-13-8(11)4-6(7)12/h4-5H,1-3H3,(H,14,15)
InChIKey
YCBOUHLCYYKTFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.82
TPSA
51.22
LogP / Solubility
WLOGP
3.69
MLOGP
3.26
XLogP3
3
Consensus LogP
3.32
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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
Yes
Log Kp (skin permeation)
-2.27
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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