CAS 1049734-91-9|Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylate hydrate|hydrate methyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate|hydrate met...

General Information

Structure

Molecular Formula

C₁₂H₂₀N₂O₃S

Molecular Mass

272.3638

Exact Mass

272.11946351

Charge

InChI

InChI=1S/C12H18N2O2S.H2O/c1-7(2)14-5-4-8-9(6-14)17-11(13)10(8)12(15)16-3;/h7H,4-6,13H2,1-3H3;1H2

InChIKey

QBAFTFXCHOCVOU-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1c(N)sc2c1CCN(C2)C(C)C.O

Isomeric Smiles

c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)OC.O

Calculated Properties

JChem

Acid pKa

17.653297

H Acceptors

H Donor

LogD (pH = 5.5)

-0.03281013

LogD (pH = 7.4)

1.7410718

Log P

2.6313424

Molar Refractivity

69.8532

Polarizability

26.338724

Polar Surface Area

55.56

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Methyl 2-amino-6-isopropyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylate hydrateMethyl 2-amino-6-(prop-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrateMethyl 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate hydrate

IUPAC Traditional name

hydrate methyl 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate

IUPAC name

hydrate methyl 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD06411621

CAS Number

1049734-91-9

PubChem CID

2764096