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CAS 1217832-47-7 (TRANS)-4-(4-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID-HCL molecular structure lightbox
CAS RN: 1217832-47-7

(TRANS)-4-(4-BROMO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID-HCL

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250904 1g In stock Shanghai Inquiry
Batchno.20250721 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1217832-47-7
  • Purity/Analytical Methods: >99.0%
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1217832-47-7 / (3S,4R)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride

Standard CAS: 1217832-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217832-47-7
Multi CAS
No
Molecular Formula
C11H13BrClNO2
Molecular Weight
306.580000
Exact Mass
304.981820
SMILES
C1[C@H]([C@@H](CN1)C(=O)O)C2=CC=C(C=C2)Br.Cl
InChI
InChI=1S/C11H12BrNO2.ClH/c12-8-3-1-7(2-4-8)9-5-13-6-10(9)11(14)15;/h1-4,9-10,13H,5-6H2,(H,14,15);1H/t9-,10+;/m0./s1
InChIKey
RONOJNNUHUBSJT-BAUSSPIASA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.13
TPSA
49.33

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.99

Drug-likeness / Medicinal Chemistry

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

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