CAS RN: 1065102-79-5
Methyl 5-aMino-2-iodobenzoate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1065102-79-5
- Purity/Analytical Methods: >99.0%
1065102-79-5 / methyl 5-amino-2-iodobenzoate
methyl 5-amino-2-iodobenzoate | MFCD17276521 | methyl5-amino-2-iodobenzoate
Basic Information
CAS
1065102-79-5
Multi CAS
No
Molecular Formula
C8H8INO2
Molecular Weight
277.060000
Exact Mass
276.959980
SMILES
COC(=O)C1=C(C=CC(=C1)N)I
InChI
InChI=1S/C8H8INO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,10H2,1H3
InChIKey
MZYYAXWPUHHYDZ-UHFFFAOYSA-N
Synonyms
methyl 5-amino-2-iodobenzoate
MFCD17276521
methyl5-amino-2-iodobenzoate
methyl 5-amino-2-iodo-benzoate
SCHEMBL17375016
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.91
TPSA
52.32
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
2.1
Consensus LogP
1.74
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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