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CAS 1097196-62-7 Methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1097196-62-7

Methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate hydrochloride

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250702 100mg In stock Shenzhen Inquiry
Batchno.20250530 1g In stock Shenzhen Inquiry
Batchno.20250304 250mg In stock Shenzhen Inquiry
Batchno.20250827 50mg Out of stock Inquiry
  • Product code: LINM902085
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1097196-62-7 / methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride

methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate hydrochloride | MFCD22571285 | methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride

Standard CAS: 1097196-62-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097196-62-7
Multi CAS
No
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
COC(=O)C1=CC2=C(C=C1)C(CCC2)N.Cl
InChI
InChI=1S/C12H15NO2.ClH/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13;/h5-7,11H,2-4,13H2,1H3;1H
InChIKey
CPQFWZZGZGQXLF-UHFFFAOYSA-N
Synonyms
methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate hydrochloride MFCD22571285 methyl 5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride SCHEMBL355728 XTB19662

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.9
TPSA
52.32

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.61

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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