CAS 153559-76-3|6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid|6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridin...

General Information

Structure

Molecular Formula

C₂₄H₂₉NO₂

Molecular Mass

363.49256

Exact Mass

363.21982917

Charge

InChI

InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

InChIKey

SLXTWXQUEZSSTJ-UHFFFAOYSA-N

Canonic Smiles

Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C

Isomeric Smiles

Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C

Calculated Properties

JChem

Acid pKa

3.9288204

H Acceptors

H Donor

LogD (pH = 5.5)

4.396279

LogD (pH = 7.4)

2.867808

Log P

5.816521

Molar Refractivity

118.8092

Polarizability

41.678032

Polar Surface Area

50.19

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

6.15

LOG S

-6.08

Solubility (Water)

3.02e-04 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

Synonyms

6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic AcidLGD 1268AGN 192620CD 3127LG 268LGD 100268LG 1002686-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl]-3-Pyridinecarboxylic AcidALRT 268

IUPAC Traditional name

6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

3922

PubChem SID

16096516546505129

CAS Number

153559-76-3

Registration numbers

Properties