CAS RN: 210037-55-1
Benzonitrile, 2-hydroxy-4-(hydroxymethyl)- (9CI)
- Product code: SSC-099885
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 | Hong Kong | Inquiry |
210037-55-1 / 2-hydroxy-4-(hydroxymethyl)benzonitrile
Basic Information
CAS
210037-55-1
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
C1=CC(=C(C=C1CO)O)C#N
InChI
InChI=1S/C8H7NO2/c9-4-7-2-1-6(5-10)3-8(7)11/h1-3,10-11H,5H2
InChIKey
NOSKJKQQRBAAOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
38.74
TPSA
64.25
LogP / Solubility
WLOGP
0.76
MLOGP
0.66
XLogP3
1
Consensus LogP
0.81
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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(R)-4-TERT-BUTOXY-2-ETHYL-4-OXOBUTANOIC ACID
- CAS RN: 210048-05-8
- Product Code: starshine_CAS210048-05-8
- Purity/Analytical method: >99.0%
