CAS 1125-60-6|CAS 1125-60-6|5-aminoisoquinoline|isoquinolin-5-amine|5-Aminoisoquinoline|Isoquinolin-5-amine|5-Aminoisoquinoline|5-氨基异喹啉|isoquinolin-5-amine|NSC 46880|(Isoquinolin-5-yl)amine|5-A...

General Information

Structure

Molecular Formula

C₉H₈N₂

Molecular Mass

144.17322

Exact Mass

144.06874827

Charge

InChI

InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

InChIKey

DTVYNUOOZIKEEX-UHFFFAOYSA-N

Canonic Smiles

Nc1cccc2c1ccnc2

Isomeric Smiles

Nc1cccc2c1ccnc2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.6642306

LogD (pH = 7.4)

0.91143656

Log P

0.91612417

Molar Refractivity

45.0517

Polarizability

18.159885

Polar Surface Area

38.91

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.27

LOG S

-1.68

Solubility (Water)

3.03e+00 g/l

Data Source

Names and Identifiers

IUPAC Traditional name

5-aminoisoquinoline

IUPAC name

isoquinolin-5-amine

Synonyms

5-AminoisoquinolineIsoquinolin-5-amine5-Aminoisoquinoline5-氨基异喹啉isoquinolin-5-amineNSC 46880(Isoquinolin-5-yl)amine5-Aminoisoquinoline5-Amino Isoquinoline5-Isoquinolinamine

Names and Identifiers

Registration numbers

Beilstein Number

EC Number

CAS Number

MDL Number

PubChem SID

4650607216096760124848255

PubChem CID

70766

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB04605

Drug information: experimental

Sigma Aldrich

136107

Packaging
1, 5 g in glass bottle

TRC

A611770

Used for synthesis of Rho kinase inhibitors.

Molecule Details

References

PubChem Literature

From Data Sources

• Biggadike, K., et al.: J. Med. Chem., 50, 6519 (2007)

• Cheng, Y., et al.: Bioorg. Med. Chem., 16, 4617 (2007)

• Stereocontrolled reaction with formaldehyde and cyclopentadiene gives an 11-aza steroid analogue in high yield: Tetrahedron Lett., 32, 7099 (1991):

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

5-aminoisoquinoline

IUPAC name

isoquinolin-5-amine

Synonyms

5-AminoisoquinolineIsoquinolin-5-amine5-Aminoisoquinoline5-氨基异喹啉isoquinolin-5-amineNSC 46880(Isoquinolin-5-yl)amine5-Aminoisoquinoline5-Amino Isoquinoline5-Isoquinolinamine

Registration numbers

Beilstein Number

EC Number

CAS Number

MDL Number

PubChem SID

4650607216096760124848255

PubChem CID

70766

Molecule Details

DrugBank

DB04605

Drug information: experimental

Sigma Aldrich

136107

Packaging
1, 5 g in glass bottle

TRC

A611770

Used for synthesis of Rho kinase inhibitors.

References

PubChem Literature

From Data Sources

• Biggadike, K., et al.: J. Med. Chem., 50, 6519 (2007)

• Cheng, Y., et al.: Bioorg. Med. Chem., 16, 4617 (2007)

• Stereocontrolled reaction with formaldehyde and cyclopentadiene gives an 11-aza steroid analogue in high yield: Tetrahedron Lett., 32, 7099 (1991):

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:4169