CAS RN: 1597427-17-2
methyl-4-((trans)-2-((tert-butoxycarbonyl)amino)cyclopropyl)benzoate
- Product code: SSC-067710
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 |
1597427-17-2 / methyl 4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
Basic Information
CAS
1597427-17-2
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-13-9-12(13)10-5-7-11(8-6-10)14(18)20-4/h5-8,12-13H,9H2,1-4H3,(H,17,19)/t12-,13+/m0/s1
InChIKey
FPSPKETZDHNUIV-QWHCGFSZSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.3
TPSA
64.63
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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