CAS RN: 887242-59-3
3-((tert-Butoxycarbonyl)aMino)-2-naphthoic acid
- Product code: starshine_CAS887242-59-3
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 |
887242-59-3 / 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-2-carboxylic acid
Basic Information
CAS
887242-59-3
Multi CAS
Yes
Molecular Formula
C16H17NO4
Molecular Weight
287.310000
Exact Mass
287.115758
InChI
InChI=1S/C16H17NO4/c1-16(2,3)21-15(20)17-13-9-11-7-5-4-6-10(11)8-12(13)14(18)19/h4-9H,1-3H3,(H,17,20)(H,18,19)
InChIKey
PPCLHPCNVVTJAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.76
TPSA
75.63
LogP / Solubility
WLOGP
3.89
MLOGP
3.43
XLogP3
3.8
Consensus LogP
3.71
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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