CAS RN: 1391381-36-4
METHYL (2R)-2-AMINO-2-(2-BROMO-4-FLUOROPHENYL)ACETATE HYDROCHLORIDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1391381-36-4
- Purity/Analytical Methods: >99.0%
1391381-36-4 / methyl (2R)-2-amino-2-(2-bromo-4-fluorophenyl)acetate;hydrochloride
Basic Information
CAS
1391381-36-4
Multi CAS
No
Molecular Formula
C9H10BrClFNO2
Molecular Weight
298.530000
Exact Mass
296.956750
SMILES
COC(=O)[C@@H](C1=C(C=C(C=C1)F)Br)N.Cl
InChI
InChI=1S/C9H9BrFNO2.ClH/c1-14-9(13)8(12)6-3-2-5(11)4-7(6)10;/h2-4,8H,12H2,1H3;1H/t8-;/m1./s1
InChIKey
IMZCGWDUKHEOGA-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.29
TPSA
52.32
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
2.18
Consensus LogP
2.1
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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