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 |
210884-99-4 / 2-(3-hydroxyprop-1-ynyl)benzonitrile
Basic Information
CAS
210884-99-4
Multi CAS
No
Molecular Formula
C10H7NO
Molecular Weight
157.170000
Exact Mass
157.052764
SMILES
C1=CC=C(C(=C1)C#CCO)C#N
InChI
InChI=1S/C10H7NO/c11-8-10-5-2-1-4-9(10)6-3-7-12/h1-2,4-5,12H,7H2
InChIKey
ABSXJTJGIGJBOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.12
TPSA
44.02
LogP / Solubility
WLOGP
0.9
MLOGP
0.79
XLogP3
1.4
Consensus LogP
1.03
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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