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CAS 1196153-26-0 tert-butyl 5-chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylate molecular structure lightbox
CAS RN: 1196153-26-0

tert-butyl 5-chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylate

  • Product code: SSC-020219
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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: ≥95%
  • 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 1196153-26-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1196153-26-0 / tert-butyl 5-chloro-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

RefChem:534644 | 5-Chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylic acid 1,1-dimethylethyl ester | 111-401-6

Standard CAS: 1196153-26-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1196153-26-0
Multi CAS
No
Molecular Formula
C13H17ClN2O2
Molecular Weight
268.740000
Exact Mass
268.097856
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CN=C2Cl
InChI
InChI=1S/C13H17ClN2O2/c1-13(2,3)18-12(17)16-7-5-10-9(8-16)4-6-15-11(10)14/h4,6H,5,7-8H2,1-3H3
InChIKey
WWQAAKDZZKTJNS-UHFFFAOYSA-N
Synonyms
RefChem:534644 5-Chloro-3,4-dihydro-2,6-naphthyridine-2(1H)-carboxylic acid 1,1-dimethylethyl ester 111-401-6 TERT-BUTYL 5-CHLORO-3,4-DIHYDRO-2,6-NAPHTHYRIDINE-2(1H)-CARBOXYLATE tert-butyl 5-chloro-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.6
TPSA
42.43

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501

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