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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1011736-13-2 / 1-bromo-2-ethynyl-4-methoxybenzene
1-Bromo-2-ethynyl-4-methoxybenzene | MFCD28101079 | SCHEMBL28355919
Basic Information
CAS
1011736-13-2
Multi CAS
No
Molecular Formula
C9H7BrO
Molecular Weight
211.050000
Exact Mass
209.968030
SMILES
COC1=CC(=C(C=C1)Br)C#C
InChI
InChI=1S/C9H7BrO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,2H3
InChIKey
WZRBSPYGAGUOOQ-UHFFFAOYSA-N
Synonyms
1-Bromo-2-ethynyl-4-methoxybenzene
MFCD28101079
SCHEMBL28355919
1-Bromo-2-ethynyl-4-methoxy-benzene
SY508473
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.63
TPSA
9.23
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.8
Consensus LogP
2.46
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.28
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
1.5
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