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: 2
- 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.
915307-78-7 / tert-butyl N-(6-chloro-4-fluoro-3-pyridinyl)carbamate
Basic Information
CAS
915307-78-7
Multi CAS
No
Molecular Formula
C10H12CLFN2O2
Molecular Weight
246.660000
Exact Mass
246.057134
InChI
InChI=1S/C10H12ClFN2O2/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
VSLBSALXDNHUIA-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
59.06
TPSA
51.22
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
2.5
Consensus LogP
2.85
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
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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