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Substance Name: Isoquinoline
RN: 119-65-3
UNII: JGX76Y85M6
InChIKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N

Classification Codes

  • Mutation Data
  • Skin / Eye Irritant

Molecular Formula

  • C9-H7-N

Molecular Weight

  • 129.1613
 
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Names and Synonyms

Name of Substance

  • Isoquinoline

Synonyms

  • 2-Azanaphthalene
  • 2-Benzazine
  • 3,4-Benzopyridine
  • AI3-10035
  • Benzo(c)pyridine
  • beta-Quinoline
  • CCRIS 5752
  • EC 204-341-8
  • EINECS 204-341-8
  • FEMA No. 2978
  • Isochinolin
  • Isochinolin [Czech]
  • Leucoline
  • NSC 3395
  • UNII-JGX76Y85M6

Systematic Name

  • Isoquinoline

Superlist Name

  • Isoquinoline

Registry Numbers

CAS Registry Number

  • 119-65-3

FDA UNII

  • JGX76Y85M6

Related Registry Number

  • 21364-46-5 (hydrochloride)

System Generated Number

  • 0000119653

Structure Descriptors

InChI

1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChIKey

AWJUIBRHMBBTKR-UHFFFAOYSA-N

Smiles

c12c(cccc1)cncc2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo parenteral 1gm/kg (1000mg/kg)   "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 695, 1948.
rabbit LD50 skin 590uL/kg (0.59mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rabbit LDLo subcutaneous 1gm/kg (1000mg/kg)   "Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 695, 1948.
rat LD50 oral 360mg/kg (360mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 26.47 deg C   EXP
Boiling Point 243.2 deg C   EXP
pKa Dissociation Constant 5.42 (none) 20 EXP
log P (octanol-water) 2.08 (none)   EXP
Water Solubility 4520 mg/L 25 EXP
Henry's Law Constant 6.88E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 8.50E-12 cm3/molecule-sec 24 EXP

Physical property data is provided to ChemIDplus by SRC, Inc.