![CAS 1294504-67-8 1H-Indole-1-ethanol, 5-aMino-2-[1,1-diMethyl-2-(phenylMethoxy)ethyl]-6-fluoro-α-[(phenylMethoxy)Methyl]-, (αR)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1294504-67-8.gif)
CAS RN: 1294504-67-8
1H-Indole-1-ethanol, 5-aMino-2-[1,1-diMethyl-2-(phenylMethoxy)ethyl]-6-fluoro-α-[(phenylMethoxy)Methyl]-, (αR)-
- Product code: SSC-036463
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1294504-67-8 / (2R)-1-[5-amino-6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)indol-1-yl]-3-phenylmethoxypropan-2-ol
Basic Information
CAS
1294504-67-8
Multi CAS
No
Molecular Formula
C29H33FN2O3
Molecular Weight
476.600000
Exact Mass
476.247521
SMILES
CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2C[C@H](COCC4=CC=CC=C4)O)F)N
InChI
InChI=1S/C29H33FN2O3/c1-29(2,20-35-18-22-11-7-4-8-12-22)28-14-23-13-26(31)25(30)15-27(23)32(28)16-24(33)19-34-17-21-9-5-3-6-10-21/h3-15,24,33H,16-20,31H2,1-2H3/t24-/m1/s1
InChIKey
RABRVTLWYYBNAK-XMMPIXPASA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
2
Molar refractivity
137.54
TPSA
69.64
LogP / Solubility
WLOGP
5.43
MLOGP
4.82
XLogP3
4.6
Consensus LogP
4.95
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
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