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CAS 1263285-26-2 (2R)-6-Bromo-2,3-dihydrobenzo[b][1,4]dioxin-2-methanol molecular structure lightbox
CAS RN: 1263285-26-2

(2R)-6-Bromo-2,3-dihydrobenzo[b][1,4]dioxin-2-methanol

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  • Product code: starshine_CAS1263285-26-2
  • Purity/Analytical Methods: >99.0%
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1263285-26-2 / [(2R)-6-bromo-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

Standard CAS: 1263285-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263285-26-2
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
C1[C@H](OC2=C(O1)C=C(C=C2)Br)CO
InChI
InChI=1S/C9H9BrO3/c10-6-1-2-8-9(3-6)12-5-7(4-11)13-8/h1-3,7,11H,4-5H2/t7-/m1/s1
InChIKey
GJEZMJKQOBAYTM-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.14
TPSA
38.69

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.09

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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