CAS 85-18-7|8-chlorotheophylline|8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione|8-CHLOROTHEOPHYLLINE|8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|promethazine teoclate|...

General Information

Structure

Molecular Formula

C₇H₇ClN₄O₂

Molecular Mass

214.60908

Exact Mass

214.02575316

Charge

InChI

InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)

InChIKey

RYIGNEOBDRVTHA-UHFFFAOYSA-N

Canonic Smiles

Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C

Isomeric Smiles

Cn1c(=O)n(C)c2c([nH]c(Cl)n2)c1=O

Calculated Properties

JChem

Acid pKa

8.689092

H Acceptors

H Donor

LogD (pH = 5.5)

0.10512741

LogD (pH = 7.4)

0.0863359

Log P

0.10537535

Molar Refractivity

48.6507

Polarizability

18.180365

Polar Surface Area

69.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

8-chlorotheophylline promethazine teoclate

IUPAC name

8-chloro-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione 8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Synonyms

8-CHLOROTHEOPHYLLINE8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione8-chloro-1,3-dimethyl-1H-purine-2,6(3H,9H)-dione8-氯-1,3-二甲基-2,6(1H,3H)-嘌呤二酮8-氯茶碱8-ChlorotheophyllineNSC 61138-Chloro-1,3-dimethylxanthine1,3-Dimethyl-8-chloroxanthine8-chloro-3,9-dihydro-1,3-dimethyl-1H-Purine-2,6-dione8-Chloro-1,3-dimethyl-2,6-purinedione

Names and Identifiers

Registration numbers

CAS Number

EC Number

Chemspider ID

PubChem CID

Unique Ingredient Identifier

GE2UA340FM