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 |
2475-77-6 / 2-amino-5-tert-butylbenzoic acid
Basic Information
CAS
2475-77-6
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC(C)(C)C1=CC(=C(C=C1)N)C(=O)O
InChI
InChI=1S/C11H15NO2/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)
InChIKey
ULCQYHAVDRBIAG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.51
TPSA
63.32
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
3.1
Consensus LogP
2.45
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
