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CAS 1508258-32-9 “3-(2-amino-7-chloro-1H-benzo[d]imidazol-1-yl)azepane-1-carboxylate” molecular structure lightbox
CAS RN: 1508258-32-9

“3-(2-amino-7-chloro-1H-benzo[d]imidazol-1-yl)azepane-1-carboxylate”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1508258-32-9
  • Purity/Analytical Methods: >99.0%
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1508258-32-9 / tert-butyl (3R)-3-(2-amino-7-chlorobenzimidazol-1-yl)azepane-1-carboxylate

Standard CAS: 1508258-32-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1508258-32-9
Multi CAS
No
Molecular Formula
C18H25ClN4O2
Molecular Weight
364.900000
Exact Mass
364.166604
SMILES
CC(C)(C)OC(=O)N1CCCC[C@H](C1)N2C3=C(C=CC=C3Cl)N=C2N
InChI
InChI=1S/C18H25ClN4O2/c1-18(2,3)25-17(24)22-10-5-4-7-12(11-22)23-15-13(19)8-6-9-14(15)21-16(23)20/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H2,20,21)/t12-/m1/s1
InChIKey
RLOMMSBIWKGLDH-GFCCVEGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.85
TPSA
73.38

LogP / Solubility

WLOGP
4.23
MLOGP
3.75
XLogP3
3.4
Consensus LogP
3.79
Log S (ESOL)
-4.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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