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CAS 1414976-14-9 methyl (2R)-2-amino-3-(7-methyl-1H-indazol-5-yl)propanoate dihydrochloride molecular structure lightbox
CAS RN: 1414976-14-9

methyl (2R)-2-amino-3-(7-methyl-1H-indazol-5-yl)propanoate dihydrochloride

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Batchno.20260120 1g / 5g Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1414976-14-9
  • Purity/Analytical Methods: >99.0%
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1414976-14-9 / methyl (2R)-2-amino-3-(7-methyl-1H-indazol-5-yl)propanoate;dihydrochloride

Standard CAS: 1414976-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414976-14-9
Multi CAS
No
Molecular Formula
C12H17Cl2N3O2
Molecular Weight
306.190000
Exact Mass
305.069782
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)OC)N.Cl.Cl
InChI
InChI=1S/C12H15N3O2.2ClH/c1-7-3-8(5-10(13)12(16)17-2)4-9-6-14-15-11(7)9;;/h3-4,6,10H,5,13H2,1-2H3,(H,14,15);2*1H/t10-;;/m1../s1
InChIKey
YOQMELLFPVXRPG-YQFADDPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.02
TPSA
81

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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