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 | Beijing | Inquiry |
115098-69-6 / 3-(1-hydroxyethyl)benzonitrile
3-(1-hydroxyethyl)benzonitrile | DTXSID10459348 | RefChem:273204
Basic Information
CAS
115098-69-6
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
CC(C1=CC=CC(=C1)C#N)O
InChI
InChI=1S/C9H9NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7,11H,1H3
InChIKey
ZGFGALOARUPOBS-UHFFFAOYSA-N
Synonyms
3-(1-hydroxyethyl)benzonitrile
DTXSID10459348
RefChem:273204
DTXCID20410167
MFCD12047719
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.79
TPSA
44.02
LogP / Solubility
WLOGP
1.61
MLOGP
1.41
XLogP3
1.2
Consensus LogP
1.41
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately 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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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