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CAS 1065114-27-3 Tert-butyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate molecular structure lightbox
CAS RN: 1065114-27-3

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

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251116 100mg / 250mg / 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-008153
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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 1065114-27-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1065114-27-3 / tert-butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

TERT-BUTYL 2,4-DICHLORO-5H,6H,7H,8H,9H-PYRIMIDO[4,5-D]AZEPINE-7-CARBOXYLATE | tert-butyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido(4,5-d)azepine-7-carboxylate | RefChem:892176

Standard CAS: 1065114-27-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1065114-27-3
Multi CAS
No
Molecular Formula
C13H17Cl2N3O2
Molecular Weight
318.200000
Exact Mass
317.069782
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)N=C(N=C2Cl)Cl
InChI
InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-6-4-8-9(5-7-18)16-11(15)17-10(8)14/h4-7H2,1-3H3
InChIKey
HNTXDMDMFRAXNR-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 2,4-DICHLORO-5H,6H,7H,8H,9H-PYRIMIDO[4,5-D]AZEPINE-7-CARBOXYLATE tert-butyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido(4,5-d)azepine-7-carboxylate RefChem:892176 980-626-7 tert-butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
77.27
TPSA
55.32

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
3.3
Consensus LogP
3.06
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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