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CAS 1114808-93-3 1-BENZYLOXY-5-BROMO-2-METHYLBENZENE molecular structure lightbox
CAS RN: 1114808-93-3

1-BENZYLOXY-5-BROMO-2-METHYLBENZENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250826 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1114808-93-3
  • Purity/Analytical Methods: >99.0%
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1114808-93-3 / 4-bromo-1-methyl-2-phenylmethoxybenzene

2-(Benzyloxy)-4-bromo-1-methylbenzene | 2-BENZYLOXY-4-BROMOTOLUENE | 1-Benzyloxy-5-bromo-2-methylbenzene

Standard CAS: 1114808-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114808-93-3
Multi CAS
No
Molecular Formula
C14H13BrO
Molecular Weight
277.160000
Exact Mass
276.014980
SMILES
CC1=C(C=C(C=C1)Br)OCC2=CC=CC=C2
InChI
InChI=1S/C14H13BrO/c1-11-7-8-13(15)9-14(11)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
NZTWVEOFPMJZJK-UHFFFAOYSA-N
Synonyms
2-(Benzyloxy)-4-bromo-1-methylbenzene 2-BENZYLOXY-4-BROMOTOLUENE 1-Benzyloxy-5-bromo-2-methylbenzene MFCD11520656 4-bromo-1-methyl-2-phenylmethoxybenzene

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
69.65
TPSA
9.23

LogP / Solubility

WLOGP
4.34
MLOGP
3.83
XLogP3
4.4
Consensus LogP
4.19
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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