CAS 253-82-7 Quinazoline (HCID 9210)

Overview

Quinazoline is a mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms. It is a mancude organic heterobicyclic parent, a member of quinazolines, an azaarene and an ortho-fused heteroarene.

Names & identifiers

Preferred name: Quinazoline
IUPAC: quinazoline
English name: Quinazoline
Molecular formula: C8H6N2
Molecular weight: 130.15

Names & synonyms

QUINAZOLINE253-82-7Phenmiazine1,3-Benzodiazine1,3-Diazanaphthalene5,6-BenzopyrimidineChinazolinBenzo[a]pyrimidineBenzo(a)pyrimidineUNII-UB9QUR18NLUB9QUR18NLBenzo(e)pyrimidine

Show more names

Quinazoline 99%BenzopyrimidineQuinazoline >Quinazoline ,98%Benzo[d]pyrimidine

4.5-BenzopyrimidineQUINAZOLINE [MI]EINECS 205-965-3NSC 72372NSC-72372DTXSID7075214CHEBI:36621RefChem:178168

Database identifiers

CAS: 253-82-7
PubChem CID: 9210
DTXSID: DTXSID7075214
ChEMBL: CHEMBL301359
ChEBI: CHEBI:36621
UNII: UB9QUR18NL
EC Number: 205-965-3
Nikkaji: J5.442I

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 114

Experimental & physicochemical properties

SpringerMaterials PropertiesAngular frequency

Ionization Efficiency · 6 items

Positive

3.02

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physicochemical properties

Melting point: 46 · 46-48 °C (lit.)
Boiling point: 243 °C · 243 °C (lit.)
Density: 1.2002 · 1.2002 (rough estimate)
refractive index: 1.6231 · 1.6231 (estimate)
Flash point: 224 °F · 224 °F
storage temp.: Sealed in dry,Room Temperature
solubility: 2 O: · H2O: freely soluble
pka: 3.43 · 3.43(at 20℃)
form: Crystalline Powder, Crystals and/or Chunks
color: Yellow to beige to brownish
Water Solubility: 2 O: · H2O: freely solubleorganic solvents: soluble
Merck: 14 · 14,8053
BRN: 109370 · 109370
InChI: 1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
InChIKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
SMILES: c1ccc2ncncc2c1
CAS DataBase Reference: 253 · 253-82-7(CAS DataBase Reference)
FDA UNII: 9 QUR18NL · UB9QUR18NL
NIST Chemistry Reference: Quinazoline(253-82-7)
EPA Substance Registry System: Quinazoline (253-82-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 271 · P271-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26-23
WGK Germany: 3 · 3
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26-23
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P271-P280

Chemistry & industry

Applications · 2 items

UsesQuinazoline was used to study the electrochemical behaviour of quinazoline using modern polarographic and voltammetric methods. It is the basic structural unit of pharmaceuticals and plays an important role in modern synthesis of antitumor drugs.

General DescriptionQuinazolines has applications in medicinal chemistry due to their antibacterial, antifungal, anticonvulsant, anti-inflammatory and antitumor activities. It is the basic structural unit of pharmaceuticals and plays an important role in modern synthesis of antitumor drugs.

Upstream & downstream products

Upstream raw materials

5-Nitroisoquinoline Quinazoline, 1,4-dihydro-4-Quinazolinecarboxamide 4-Chloroquinazoline 4-Quinazolinemethanol, α-(4-methoxyphenyl)-α-methyl-ortho-Nitrobenzaldehydedimethylacetal 2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine 2(1H)-Quinazolinone (6CI,8CI,9CI)2,1-Benzisoxazole 2-Aminobenzylamine

Downstream products

Quinapril Terazosin 7-chloro-1,3-dihydro-5-phenyl-2-oxo-2H-1,4-benzodiazepin-3-yl acetate Demoxepam Doxazosin Alfuzosin hydrochloride Bunazosin hydrochloride 4-Chloroquinazoline Quinazolin-4-ylamine

Suppliers98 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Additional notes

DefinitionChEBI: A mancude organic heterobicyclic parent that is naphthalene in which the carbon atoms at positions 1 and 3 have been replaced by nitrogen atoms.

Related reactions

75 records

New reaction record

HRID 31149As reactantuspto-grants-2008_09

HRID 35834As reactantuspto-grants-1995_05

HRID 35835As productuspto-grants-1995_05

HRID 52618As reactantuspto-grants-1997_04

HRID 86557As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 94566As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 120737As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 197639As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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Basic information