CAS RN: 91569-21-0
2-Naphthalenecarboxylic acid, 4-amino-, methyl ester
- Product code: SSC-204806
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 | Shanghai | Inquiry |
91569-21-0 / methyl 4-aminonaphthalene-2-carboxylate
Basic Information
CAS
91569-21-0
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
InChI
InChI=1S/C12H11NO2/c1-15-12(14)9-6-8-4-2-3-5-10(8)11(13)7-9/h2-7H,13H2,1H3
InChIKey
ITAMEXWVHLBNFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.7
TPSA
52.32
LogP / Solubility
WLOGP
2.21
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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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