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CAS 1211517-79-1 tert-butyl 3-aMino-8-Methyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate molecular structure lightbox
CAS RN: 1211517-79-1

tert-butyl 3-aMino-8-Methyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate

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  • Product code: starshine_CAS1211517-79-1
  • Purity/Analytical Methods: >99.0%
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1211517-79-1 / tert-butyl 3-amino-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 3-amino-8-methyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate | TERT-BUTYL 3-AMINO-8-METHYL-7,8-DIHYDRO-5H-1,6-NAPHTHYRIDINE-6-CARBOXYLATE | tert-butyl 3-amino-8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

Standard CAS: 1211517-79-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211517-79-1
Multi CAS
Yes
Molecular Formula
C14H21N3O2
Molecular Weight
263.340000
Exact Mass
263.163377
SMILES
CC1CN(CC2=C1N=CC(=C2)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H21N3O2/c1-9-7-17(13(18)19-14(2,3)4)8-10-5-11(15)6-16-12(9)10/h5-6,9H,7-8,15H2,1-4H3
InChIKey
LILIQFNXYMJNJN-UHFFFAOYSA-N
Synonyms
tert-butyl 3-amino-8-methyl-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate TERT-BUTYL 3-AMINO-8-METHYL-7,8-DIHYDRO-5H-1,6-NAPHTHYRIDINE-6-CARBOXYLATE tert-butyl 3-amino-8-methyl-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate SCHEMBL25147811 SCHEMBL30331696

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.71
TPSA
68.45

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
1.3
Consensus LogP
2.01
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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] 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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