![CAS 1306763-62-1 Carbamic acid,N-[(1S)-2,3-dihydro-4-[(hydroxyamino)iminomethyl]-1H-inden-1-yl]-N-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1306763-62-1.gif)
CAS RN: 1306763-62-1
Carbamic acid,N-[(1S)-2,3-dihydro-4-[(hydroxyamino)iminomethyl]-1H-inden-1-yl]-N-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-, 1,1-dimethylethyl ester
- Product code: SSC-037279
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 |
1306763-62-1 / tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(1S)-4-(N'-hydroxycarbamimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
Basic Information
CAS
1306763-62-1
Multi CAS
No
Molecular Formula
C23H39N3O4Si
Molecular Weight
449.700000
Exact Mass
449.270983
SMILES
CC(C)(C)OC(=O)N(CCO[Si](C)(C)C(C)(C)C)[C@H]1CCC2=C1C=CC=C2C(=NO)N
InChI
InChI=1S/C23H39N3O4Si/c1-22(2,3)30-21(27)26(14-15-29-31(7,8)23(4,5)6)19-13-12-16-17(19)10-9-11-18(16)20(24)25-28/h9-11,19,28H,12-15H2,1-8H3,(H2,24,25)/t19-/m0/s1
InChIKey
SBILRNWFWIDOLV-IBGZPJMESA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
126.1
TPSA
97.38
LogP / Solubility
WLOGP
5.03
MLOGP
4.45
XLogP3
5.03
Consensus LogP
4.84
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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