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CAS 1001401-61-1 BENZYL (S)-5-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1001401-61-1

BENZYL (S)-5-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1001401-61-1
  • Purity/Analytical Methods: >99.0%
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1001401-61-1 / benzyl (5S)-5-methyl-1,4-diazepane-1-carboxylate

Benzyl 5-methyl-1,4-diazepane-1-carboxylate | DTXSID30591077 | RefChem:328528

Standard CAS: 1001401-61-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001401-61-1
Multi CAS
Yes
Molecular Formula
C14H20N2O2
Molecular Weight
248.320000
Exact Mass
248.152478
SMILES
C[C@H]1CCN(CCN1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H20N2O2/c1-12-7-9-16(10-8-15-12)14(17)18-11-13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3/t12-/m0/s1
InChIKey
DQUGXUOXPVSJFN-LBPRGKRZSA-N
Synonyms
Benzyl 5-methyl-1,4-diazepane-1-carboxylate DTXSID30591077 RefChem:328528 DTXCID40541841 1-CBZ-5-METHYL-1,4-DIAZEPANE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.28
TPSA
41.57

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.18
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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