CAS No.: 491-36-1 — 4-Hydroxyquinazoline (4-羟基喹唑啉)

1. Primary Information

English name:	4-Hydroxyquinazoline
CAS No.:	491-36-1
Molecular formula:	C₈H₆N₂O
Molecular weight:	146.15 g/mol
SMILES:	C1=CC=C2C(=C1)C(=O)NC=N2
Structural class:
Other identifiers:	4(3H)-quinazolinone 4-hydroxyquinazoline 4-quinazolinol 4-quinazolinone quinazolin-4-one

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	80	Buy now	2-8°C	in stock	-
Kehua Intelligence	5g	98%	25	Buy now	2-8°C	in stock	-
Kehua Intelligence	25g	98%	35	Buy now	2-8°C	in stock	-
Kehua Intelligence	100g	98%	108	Buy now	2-8°C	in stock	-
Kehua Intelligence	500g	98%	448	Buy now	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3H-quinazolin-4-one

4.2 InChI

InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)

4.3 InChIKey

QMNUDYFKZYBWQX-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C(=O)NC=N2

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 1.5 0 0
M  V30 2 C 2.59808 0.5 0 0
M  V30 3 C 1.73205 1.11022e-16 0 0
M  V30 4 C 0.866025 0.5 0 0
M  V30 5 C 0.866025 1.5 0 0
M  V30 6 C 1.73205 2 0 0
M  V30 7 C 5.55112e-16 2 0 0
M  V30 8 O 8.88178e-16 3 0 0
M  V30 9 N -0.866025 1.5 0 0
M  V30 10 C -0.866025 0.5 0 0
M  V30 11 N 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 11
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 END BOND
M  V30 END CTAB
M  END

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)