CAS 85977-52-2|(1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid|(1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid|(1S)-1,2,3,4-Tetrahydro-1-naphthoic acid|(1S)-1-Carboxy-1,2,3,4-tetrahydronap...

General Information

Structure

Molecular Formula

C₁₁H₁₂O₂

Molecular Mass

176.21178

Exact Mass

176.08372962

Charge

InChI

InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)/t10-/m0/s1

InChIKey

VDLWTJCSPSUGOA-JTQLQIEISA-N

Canonic Smiles

OC(=O)[C@H]1CCCc2c1cccc2

Isomeric Smiles

O=C([C@@H]1c2c(cccc2)CCC1)O

Calculated Properties

JChem

Acid pKa

4.5662656

H Acceptors

H Donor

LogD (pH = 5.5)

1.6677581

LogD (pH = 7.4)

-0.106403716

Log P

2.6482446

Molar Refractivity

49.7801

Polarizability

19.234285

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Synonyms

(1S)-1,2,3,4-Tetrahydro-1-naphthoic acid(1S)-1-Carboxy-1,2,3,4-tetrahydronaphthalene(1S)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid(S)-1,2,3,4-四氢-1-萘甲酸(S)-1,2,3,4-Tetrahydro-1-naphthoic acid(S)-1,2,3,4-Tetrahydro-1-naphthoic AcidD-(-)-1,2,3,4-Tetrahydro-1-naphthoic Acid(1S)-1,2,3,4-Tetrahydro-1-naphthalenecarboxylic Acid

IUPAC Traditional name

(1S)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID