CAS RN: 1014644-95-1
(S)-4-(1-BOC-AMINO-ETHYL)-BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 50mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-002294
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 | Shenzhen | Inquiry |
1014644-95-1 / 4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
4-(1-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid | 4-(1-(((tert-butoxy)carbonyl)amino)ethyl)benzoic acid | RefChem:510217
Basic Information
CAS
1014644-95-1
Multi CAS
Yes
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H19NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKey
OKRPFRUXMOYTDV-VIFPVBQESA-N
Synonyms
4-(1-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid
4-(1-(((tert-butoxy)carbonyl)amino)ethyl)benzoic acid
RefChem:510217
809-532-5
4-(1-((tert-Butoxycarbonyl)amino)ethyl)benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.19
TPSA
75.63
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
2.4
Consensus LogP
2.66
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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