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 |
1032667-87-0 / methyl 2-amino-5-cyano-3-methylbenzoate
methyl 2-amino-5-cyano-3-methylbenzoate | MFCD20697055 | SCHEMBL14645844
Basic Information
CAS
1032667-87-0
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CC1=CC(=CC(=C1N)C(=O)OC)C#N
InChI
InChI=1S/C10H10N2O2/c1-6-3-7(5-11)4-8(9(6)12)10(13)14-2/h3-4H,12H2,1-2H3
InChIKey
UHFVZQIOQVEYQM-UHFFFAOYSA-N
Synonyms
methyl 2-amino-5-cyano-3-methylbenzoate
MFCD20697055
SCHEMBL14645844
UHFVZQIOQVEYQM-UHFFFAOYSA-N
HRB66787
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.65
TPSA
76.11
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
1.7
Consensus LogP
1.34
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.04
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)
-3
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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