[email protected]
CAS 136764-87-9 METHYL 2-METHYL-2-(2-NITROPHENYL)PROPIONATE molecular structure lightbox
CAS RN: 136764-87-9

METHYL 2-METHYL-2-(2-NITROPHENYL)PROPIONATE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926941
GET A QUOTE

136764-87-9 / methyl 2-methyl-2-(2-nitrophenyl)propanoate

Standard CAS: 136764-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136764-87-9
Multi CAS
No
Molecular Formula
C11H13NO4
Molecular Weight
223.220000
Exact Mass
223.084458
SMILES
CC(C)(C1=CC=CC=C1[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H13NO4/c1-11(2,10(13)16-3)8-6-4-5-7-9(8)12(14)15/h4-7H,1-3H3
InChIKey
OOARJEHFHURUIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.14
TPSA
69.44

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
2.4
Consensus LogP
2.08
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us