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CAS 1185100-98-4 N-(2-METHYLBENZOYL)GLYCINE-2,2-D2 molecular structure lightbox
CAS RN: 1185100-98-4

N-(2-METHYLBENZOYL)GLYCINE-2,2-D2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250712 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1185100-98-4
  • Purity/Analytical Methods: >99.0%
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1185100-98-4 / 2,2-dideuterio-2-[(2-methylbenzoyl)amino]acetic acid

2-Methyl Hippuric Acid-d2 | N-(2-Methylbenzoyl)glycine-2,2-d2 | 2,2-dideuterio-2-[(2-methylbenzoyl)amino]acetic acid

Standard CAS: 1185100-98-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185100-98-4
Multi CAS
Yes
Molecular Formula
C10H11NO3
Molecular Weight
195.210000
Exact Mass
195.086447
SMILES
[2H]C([2H])(C(=O)O)NC(=O)C1=CC=CC=C1C
InChI
InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)/i6D2
InChIKey
YOEBAVRJHRCKRE-NCYHJHSESA-N
Synonyms
2-Methyl Hippuric Acid-d2 N-(2-Methylbenzoyl)glycine-2,2-d2 2,2-dideuterio-2-[(2-methylbenzoyl)amino]acetic acid 2-(2-Methylbenzamido)acetic acid-d2 HY-W015060S1

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.15
TPSA
66.4

LogP / Solubility

WLOGP
0.81
MLOGP
0.71
XLogP3
0.7
Consensus LogP
0.74
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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