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Home> Encyclopedia >   /  Dermatological agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
3-amino-5-hydroxy-4-azaindole structure
3-amino-5-hydroxy-4-azaindole structure

3-amino-5-hydroxy-4-azaindole

Iupac Name:2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CAS No.:443-48-1
Molecular Weight:171.156
1. Names and Identifiers
1.1 Name
3-amino-5-hydroxy-4-azaindole
1.2 Synonyms

3-Amino-1,4-dihydro-5H-pyrrolo[3,2-b]pyridin-5-one 3-amino-1h-pyrrolo[3,2-b]pyridin-5-ol 5H-Pyrrolo[3,2-b]pyridin-5-one, 3-amino-1,4-dihydro- AK475916 AKOS027424162 KB-3354816 ZINC44712873

1.3 CAS No.
443-48-1
1.4 CID
4173
1.5 Molecular Formula
C15H16O (isomer)
1.6 Inchi
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
1.7 InChkey
VAOCPAMSLUNLGC-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=NC=C(N1CCO)[N+](=O)[O-]
1.9 Isomers Smiles
CC1=NC=C(N1CCO)[N+](=O)[O-]
2. Properties
3.1 Melting point
159-163℃
3.1 Refractive index
1.612
3.1 Vapour pressure
2.67E-07mmHg at 25°C
3.1 Precise Quality
171.06400
3.1 PSA
83.87000
3.1 logP
0.61520
3. Safety and Handling
4.1 Symbol
GHS08;
4.1 Signal Word
Warning
4.1 Risk Statements
R40;R46;R45
4.1 Safety Statements
S36/37;S45;S53
4.1 Hazard Declaration
H351
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P281
4.1 WGK Germany
3
4.1 RTECS
NI5600000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H341 Suspected of causing genetic defects

H350 May cause cancer

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:171.156g/mol
  • Molecular Formula:C15H16O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:171.06439116
  • Monoisotopic Mass:171.06439116
  • Complexity:170
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:83.9
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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