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 |
1000590-85-1 / 4-chloro-2-fluoro-3-methylaniline
4-chloro-2-fluoro-3-methylaniline | 1000590-85-1 | MFCD26679092
Basic Information
CAS
1000590-85-1
Multi CAS
No
Molecular Formula
C7H7ClFN
Molecular Weight
159.590000
Exact Mass
159.025105
SMILES
CC1=C(C=CC(=C1F)N)Cl
InChI
InChI=1S/C7H7ClFN/c1-4-5(8)2-3-6(10)7(4)9/h2-3H,10H2,1H3
InChIKey
AMZYGCDRRKZPRM-UHFFFAOYSA-N
Synonyms
4-chloro-2-fluoro-3-methylaniline
1000590-85-1
MFCD26679092
SCHEMBL3870149
AMZYGCDRRKZPRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.56
TPSA
26.02
LogP / Solubility
WLOGP
2.37
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
Class (SILICOS-IT)
Moderately 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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 1000669-72-6 [4-[2-(1H-Indazol-3-yl)ethenyl]phenyl]-1-piperazinylmethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000669-72-6.gif)
