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CAS 1251009-83-2 4-Hydroxymethyl-4,5-Dihydro-1H,3H-Pyrrolo[1,2-A][1,4]Diazepine-2-Carboxylic Acid Tert-Butyl Ester(WX140195) molecular structure lightbox
CAS RN: 1251009-83-2

4-Hydroxymethyl-4,5-Dihydro-1H,3H-Pyrrolo[1,2-A][1,4]Diazepine-2-Carboxylic Acid Tert-Butyl Ester(WX140195)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1251009-83-2
  • Purity/Analytical Methods: >99.0%
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1251009-83-2 / tert-butyl 4-(hydroxymethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxylate

Standard CAS: 1251009-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251009-83-2
Multi CAS
No
Molecular Formula
C14H22N2O3
Molecular Weight
266.340000
Exact Mass
266.163043
SMILES
CC(C)(C)OC(=O)N1CC(CN2C=CC=C2C1)CO
InChI
InChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-8-11(10-17)7-15-6-4-5-12(15)9-16/h4-6,11,17H,7-10H2,1-3H3
InChIKey
RMVXMYRZAQTVIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.65
TPSA
54.7

LogP / Solubility

WLOGP
1.85
MLOGP
1.63
XLogP3
0.7
Consensus LogP
1.39
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03

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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