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: 0.1g, 0.25g, 1g, 5g
- 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.
454713-47-4 / tert-butyl N-(1-bromonaphthalen-2-yl)carbamate
Basic Information
CAS
454713-47-4
Multi CAS
No
Molecular Formula
BC15H16O2Rn
Molecular Weight
322.200000
Exact Mass
321.036440
InChI
InChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-12-9-8-10-6-4-5-7-11(10)13(12)16/h4-9H,1-3H3,(H,17,18)
InChIKey
JUHUGHMRVYRVEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.5
TPSA
38.33
LogP / Solubility
WLOGP
4.95
MLOGP
4.37
XLogP3
4.4
Consensus LogP
4.57
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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