CAS RN: 2044702-51-2
Methyl 4-amino-3-cyclopropylbenzoate hydrochloride
- Product code: SSC-096199
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 | Shanghai | Inquiry |
2044702-51-2 / methyl 4-amino-3-cyclopropylbenzoate;hydrochloride
Basic Information
CAS
2044702-51-2
Multi CAS
No
Molecular Formula
C11H14ClNO2
Molecular Weight
227.690000
Exact Mass
227.071306
SMILES
COC(=O)C1=CC(=C(C=C1)N)C2CC2.Cl
InChI
InChI=1S/C11H13NO2.ClH/c1-14-11(13)8-4-5-10(12)9(6-8)7-2-3-7;/h4-7H,2-3,12H2,1H3;1H
InChIKey
VCKRTUSQSPQLKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.42
TPSA
52.32
LogP / Solubility
WLOGP
2.35
MLOGP
2.08
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.44
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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