CAS RN: 2227205-24-3
methyl 3-bromo-5-fluoro-1H-indole-6-carboxylate
- Product code: SSC-107462
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 | Hong Kong | Inquiry |
2227205-24-3 / methyl 3-bromo-5-fluoro-1H-indole-6-carboxylate
Basic Information
CAS
2227205-24-3
Multi CAS
No
Molecular Formula
C10H7BrFNO2
Molecular Weight
272.070000
Exact Mass
270.964420
SMILES
COC(=O)C1=C(C=C2C(=C1)NC=C2Br)F
InChI
InChI=1S/C10H7BrFNO2/c1-15-10(14)6-3-9-5(2-8(6)12)7(11)4-13-9/h2-4,13H,1H3
InChIKey
APMPCJUJGSMFRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.3
TPSA
42.09
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 2227205-31-2 3-(methoxymethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
3-(methoxymethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride
- CAS RN: 2227205-31-2
- Product Code: SSC-107463
-
Pyrido[3,4-d]pyrimidin-8(5H)-one, 2,4-dichloro-6,7-dihydro-
- CAS RN: 2227205-78-7
- Product Code: SSC-107471
-
1,4-di-tert-butyl 1,2,3,4-tetrahydropyrazine-1,4-dicarboxylate
- CAS RN: 2227205-79-8
- Product Code: SSC-107472
-
-
1-(2,7-Diazaspiro[3.5]nonan-2-yl)ethan-1-one hydrochloride
- CAS RN: 2227205-94-7
- Product Code: SSC-107476
-
1-(5-methylpyrazin-2-yl)methanamine dihydrochloride
- CAS RN: 2227206-03-1
- Product Code: SSC-107480
![CAS 2227205-31-2 3-(methoxymethyl)bicyclo[1.1.1]pentan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227205-31-2.gif)
![CAS 2227205-78-7 Pyrido[3,4-d]pyrimidin-8(5H)-one, 2,4-dichloro-6,7-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227205-78-7.gif)
![CAS 2227205-94-7 1-(2,7-Diazaspiro[3.5]nonan-2-yl)ethan-1-one hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227205-94-7.gif)
