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CAS 1207362-38-6 benzyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate molecular structure lightbox
CAS RN: 1207362-38-6

benzyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate

  • Product code: SSC-021939
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1207362-38-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1207362-38-6 / benzyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

Benzyl 2,4-dichloro-8,9-dihydro-5H-pyrimido-[4,5-d]azepine-7(6H)-carboxylate | BENZYL 2,4-DICHLORO-8,9-DIHYDRO-5H-PYRIMIDO[4,5-D]AZEPINE-7(6H)-CARBOXYLATE | MFCD17011871

Standard CAS: 1207362-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207362-38-6
Multi CAS
No
Molecular Formula
C16H15Cl2N3O2
Molecular Weight
352.200000
Exact Mass
351.054132
SMILES
C1CN(CCC2=C1C(=NC(=N2)Cl)Cl)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H15Cl2N3O2/c17-14-12-6-8-21(9-7-13(12)19-15(18)20-14)16(22)23-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
ISQBQGSKOWIRSS-UHFFFAOYSA-N
Synonyms
Benzyl 2,4-dichloro-8,9-dihydro-5H-pyrimido-[4,5-d]azepine-7(6H)-carboxylate BENZYL 2,4-DICHLORO-8,9-DIHYDRO-5H-PYRIMIDO[4,5-D]AZEPINE-7(6H)-CARBOXYLATE MFCD17011871 benzyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate benzyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
87.66
TPSA
55.32

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
3.9
Consensus LogP
3.51
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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