CAS 74163-81-8|CAS 741-81-8|(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid|(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid|(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid|(S)-1,2,3...

General Information

Structure

Molecular Formula

C₁₀H₁₁NO₂

Molecular Mass

177.19984

Exact Mass

177.0789786

Charge

InChI

InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13)/t9-/m0/s1

InChIKey

BWKMGYQJPOAASG-VIFPVBQESA-N

Canonic Smiles

OC(=O)[C@H]1NCc2c(C1)cccc2

Isomeric Smiles

C1N[C@@H](Cc2ccccc12)C(=O)O

Calculated Properties

JChem

Acid pKa

1.8478861

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2092154

LogD (pH = 7.4)

-1.213396

Log P

-1.2092786

Molar Refractivity

48.4455

Polarizability

18.996552

Polar Surface Area

49.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

(S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid(S)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid(S)-1,2,3,4-四氢-3-异喹啉羧酸(S)-(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid(S)-(-)-1,2,3,4-四氢异喹啉-3-甲酸H-Tic-OH(3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

74163-81-8741-81-8

MDL Number

MFCD00144533MFCD00191496

PubChem SID

1620331372486638824888900

PubChem CID

2733226