CAS RN: 133728-31-1
Methyl 2-amino-4-(hydroxymethyl)benzoate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: LINM905336
133728-31-1 / methyl 2-amino-4-(hydroxymethyl)benzoate
Basic Information
CAS
133728-31-1
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
COC(=O)C1=C(C=C(C=C1)CO)N
InChI
InChI=1S/C9H11NO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4,11H,5,10H2,1H3
InChIKey
KAVHHQDCLHUMBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.12
TPSA
72.55
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
1
Consensus LogP
0.68
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.53
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)
-3.44
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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