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CAS 253801-14-8 N-BOC-5-(HYDROXYMETHYL)-ISOINDOLINE molecular structure lightbox
CAS RN: 253801-14-8

N-BOC-5-(HYDROXYMETHYL)-ISOINDOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260121 100mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS253801-14-8
  • Purity/Analytical Methods: >99.0%
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253801-14-8 / tert-butyl 5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 253801-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253801-14-8
Multi CAS
No
Molecular Formula
C14H19NO3
Molecular Weight
249.300000
Exact Mass
249.136493
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)CO
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-11-5-4-10(9-16)6-12(11)8-15/h4-6,16H,7-9H2,1-3H3
InChIKey
AELZVPRONRWNRQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.85
TPSA
49.77

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
1.3
Consensus LogP
1.96
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.52

Drug-likeness / Medicinal Chemistry

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

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