CAS RN: 868694-44-4
(S)-tert-butyl (1-aMino-3-(4-iodophenyl)-1-oxopropan-2-yl)carbaMate
- Product code: SSC-196181
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 |
868694-44-4 / tert-butyl N-[(2S)-1-amino-3-(4-iodophenyl)-1-oxopropan-2-yl]carbamate
Basic Information
CAS
868694-44-4
Multi CAS
Yes
Molecular Formula
C14H19In2O3
Molecular Weight
390.220000
Exact Mass
390.044040
InChI
InChI=1S/C14H19IN2O3/c1-14(2,3)20-13(19)17-11(12(16)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,19)/t11-/m0/s1
InChIKey
FGLIDWYLHHPLPF-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.22
TPSA
81.42
LogP / Solubility
WLOGP
2.21
MLOGP
1.97
XLogP3
2
Consensus LogP
2.06
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 868705-03-7 PalladiuM, [1,3-bis[2,6-bis(1-Methylethyl)phenyl]-1,3-dihydro-2H-iMidazol-2-ylidene]chloro(2,4-pentanedionato-.kappa.O,.kappa.O’)-, (SP-4-2)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/868705-03-7.gif)
