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CAS 1958125-88-6 (R)-Methyl 2-amino-2-(2,4-difluorophenyl)acetate hydrochloride molecular structure lightbox
CAS RN: 1958125-88-6

(R)-Methyl 2-amino-2-(2,4-difluorophenyl)acetate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1958125-88-6
  • Purity/Analytical Methods: >99.0%
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1958125-88-6 / methyl (2R)-2-amino-2-(2,4-difluorophenyl)acetate;hydrochloride

Standard CAS: 1958125-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1958125-88-6
Multi CAS
No
Molecular Formula
C9H10ClF2NO2
Molecular Weight
237.630000
Exact Mass
237.036813
SMILES
COC(=O)[C@@H](C1=C(C=C(C=C1)F)F)N.Cl
InChI
InChI=1S/C9H9F2NO2.ClH/c1-14-9(13)8(12)6-3-2-5(10)4-7(6)11;/h2-4,8H,12H2,1H3;1H/t8-;/m1./s1
InChIKey
JGIXPMPFXKDMQH-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
52.55
TPSA
52.32

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.56
Consensus LogP
1.5
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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