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CAS 1115-81-7 (R)-(-)-2-Methylglutaric Acid molecular structure lightbox
CAS RN: 1115-81-7

(R)-(-)-2-Methylglutaric Acid

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Batchno.20250906 1g Out of stock 5-7 business days Inquiry
  • Product code: ICTM1228
  • Purity/Analytical Methods: >98.0%(GC)(T)
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1115-81-7 / (2R)-2-methylpentanedioic acid

2-METHYLGLUTARIC ACID | CHEBI:68567 | RefChem:476053

Standard CAS: 1115-81-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115-81-7
Multi CAS
Yes
Molecular Formula
C6H10O4
Molecular Weight
146.140000
Exact Mass
146.057909
SMILES
C[C@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey
AQYCMVICBNBXNA-SCSAIBSYSA-N
Synonyms
2-METHYLGLUTARIC ACID CHEBI:68567 RefChem:476053 620-991-9 2-Methylpentanedioic acid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.67
TPSA
74.6

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.1
Consensus LogP
0.39
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-3.21

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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