CAS RN: 1119807-15-6
2-(4-cyanophenyl)cyclopropane-1-carboxylic acid
- Product code: SSC-012442
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1119807-15-6 / trans-(1R,2R)-2-(4-cyanophenyl)cyclopropane-1-carboxylic acid
2-(4-cyanophenyl)cyclopropane-1-carboxylic acid | MFCD12068253 | 2-(4-cyanophenyl)cyclopropanecarboxylic acid
Basic Information
CAS
1119807-15-6
Multi CAS
Yes
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H9NO2/c12-6-7-1-3-8(4-2-7)9-5-10(9)11(13)14/h1-4,9-10H,5H2,(H,13,14)/t9-,10+/m0/s1
InChIKey
FTHLUIBYGIBEIZ-VHSXEESVSA-N
Synonyms
2-(4-cyanophenyl)cyclopropane-1-carboxylic acid
MFCD12068253
2-(4-cyanophenyl)cyclopropanecarboxylic acid
rac-(1R,2R)-2-(4-cyanophenyl)cyclopropane-1-carboxylic acid
SCHEMBL450308
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.64
TPSA
61.09
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.56
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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