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CAS 1956380-68-9 TRANS-METHYL 4-(4-BROMOPHENYL)PYRROLIDINE-3-CARBOXYLATE HCL molecular structure lightbox
CAS RN: 1956380-68-9

TRANS-METHYL 4-(4-BROMOPHENYL)PYRROLIDINE-3-CARBOXYLATE HCL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251209 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1956380-68-9
  • Purity/Analytical Methods: >99.0%
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1956380-68-9 / methyl (3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylate;hydrochloride

Standard CAS: 1956380-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956380-68-9
Multi CAS
No
Molecular Formula
C12H15BrClNO2
Molecular Weight
320.610000
Exact Mass
318.997470
SMILES
COC(=O)[C@H]1CNC[C@@H]1C2=CC=C(C=C2)Br.Cl
InChI
InChI=1S/C12H14BrNO2.ClH/c1-16-12(15)11-7-14-6-10(11)8-2-4-9(13)5-3-8;/h2-5,10-11,14H,6-7H2,1H3;1H/t10-,11+;/m1./s1
InChIKey
SFNPHXYXUPRECO-DHXVBOOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.51
TPSA
38.33

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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