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 |
1613413-65-2 / methyl 4-cyclopropyl-2-fluorobenzoate
Basic Information
CAS
1613413-65-2
Multi CAS
No
Molecular Formula
C11H11FO2
Molecular Weight
194.200000
Exact Mass
194.074308
SMILES
COC(=O)C1=C(C=C(C=C1)C2CC2)F
InChI
InChI=1S/C11H11FO2/c1-14-11(13)9-5-4-8(6-10(9)12)7-2-3-7/h4-7H,2-3H2,1H3
InChIKey
BZTJRZDYUFPZNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.71
TPSA
26.3
LogP / Solubility
WLOGP
2.49
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.46
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
(±)-1-Isopropyl-d7-amino-3-(1-naphthyloxy)-2-propanol hydrochloride
- CAS RN: 1613439-56-7
- Product Code: starshine_CAS1613439-56-7
- Purity/Analytical method: >99.0%
-
PF-05274857 HCl
- CAS RN: 1613439-62-5
- Product Code: starshine_CAS1613439-62-5
- Purity/Analytical method: >99.0%
-
-
2,2-Dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid
- CAS RN: 1613450-45-5
- Product Code: SSC-069041
-
tert‐butyl (2r,4s)‐2‐cyano‐4‐hydroxypyrrolidine‐1‐carboxylate
- CAS RN: 1613482-42-0
- Product Code: SSC-069044
-
5-bromo-6-methoxy-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
- CAS RN: 1613504-83-8
- Product Code: starshine_CAS1613504-83-8
- Purity/Analytical method: >99.0%
![CAS 1613450-45-5 2,2-Dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1613450-45-5.gif)
