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CAS 2088284-58-4 Methyl (S)-3-(6-bromochroman-2-yl)propanoate molecular structure lightbox
CAS RN: 2088284-58-4

Methyl (S)-3-(6-bromochroman-2-yl)propanoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250708 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2088284-58-4
  • Purity/Analytical Methods: >99.0%
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2088284-58-4 / methyl 3-[(2S)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate

Standard CAS: 2088284-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2088284-58-4
Multi CAS
No
Molecular Formula
C13H15BrO3
Molecular Weight
299.160000
Exact Mass
298.020460
SMILES
COC(=O)CC[C@@H]1CCC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C13H15BrO3/c1-16-13(15)7-5-11-4-2-9-8-10(14)3-6-12(9)17-11/h3,6,8,11H,2,4-5,7H2,1H3/t11-/m0/s1
InChIKey
ZXYWUURQUYQCIZ-NSHDSACASA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.13
TPSA
35.53

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly 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)
-2.35

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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