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CAS 114837-50-2 1-(2-broMophenyl)prop-2-en-1-ol molecular structure lightbox
CAS RN: 114837-50-2

1-(2-broMophenyl)prop-2-en-1-ol

  • Product code: SSC-014563
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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 114837-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

114837-50-2 / 1-(2-bromophenyl)prop-2-en-1-ol

1-(2-bromophenyl)prop-2-en-1-ol | 1-(2-bromophenyl)prop-2-en-ol | SCHEMBL2068749

Standard CAS: 114837-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114837-50-2
Multi CAS
No
Molecular Formula
C9H9BrO
Molecular Weight
213.070000
Exact Mass
211.983680
SMILES
C=CC(C1=CC=CC=C1Br)O
InChI
InChI=1S/C9H9BrO/c1-2-9(11)7-5-3-4-6-8(7)10/h2-6,9,11H,1H2
InChIKey
GQUCMPNYHIRLTH-UHFFFAOYSA-N
Synonyms
1-(2-bromophenyl)prop-2-en-1-ol 1-(2-bromophenyl)prop-2-en-ol SCHEMBL2068749 GQUCMPNYHIRLTH-UHFFFAOYSA-N MFCD21232123

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.3
TPSA
20.23

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.13

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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