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CAS 117538-45-1 2-BROMO-1-(3-CHLOROPHENYL)ETHANOL molecular structure lightbox
CAS RN: 117538-45-1

2-BROMO-1-(3-CHLOROPHENYL)ETHANOL

  • Product code: SSC-017399
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 117538-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117538-45-1 / 2-bromo-1-(3-chlorophenyl)ethanol

2-bromo-1-(3-chlorophenyl)ethanol | 2-BROMO-1-(3-CHLOROPHENYL)ETHAN-1-OL | Tulobuterol Impurity N4

Standard CAS: 117538-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117538-45-1
Multi CAS
No
Molecular Formula
C8H8BrClO
Molecular Weight
235.500000
Exact Mass
233.944710
SMILES
C1=CC(=CC(=C1)Cl)C(CBr)O
InChI
InChI=1S/C8H8BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,11H,5H2
InChIKey
SSQKRNANOICYRX-UHFFFAOYSA-N
Synonyms
2-bromo-1-(3-chlorophenyl)ethanol 2-BROMO-1-(3-CHLOROPHENYL)ETHAN-1-OL Tulobuterol Impurity N4 SCHEMBL7107297 SSQKRNANOICYRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.21
TPSA
20.23

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.5
Consensus LogP
2.57
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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