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4-methyl-5H-pyrido[4,3-b]indol-3-amine structure
4-methyl-5H-pyrido[4,3-b]indol-3-amine structure

4-methyl-5H-pyrido[4,3-b]indol-3-amine

Iupac Name:2-(2-hydroxyethoxy)ethanol
CAS No.:111-46-6
Molecular Weight:106.12
1. Names and Identifiers
1.1 Name
4-methyl-5H-pyrido[4,3-b]indol-3-amine
1.2 Synonyms

3-Amino-4-methyl-5H-pyrido(4,3-b)indole 3C0DDBF4FF7246C089C08E39901BC163 5H-Pyrido(4,3-b)indole, 3-amino-4-methyl- A839560 AC1L36R8 AC1Q4YQT AR-1G3518 DDXIBCGNKDUWRX-UHFFFAOYSA-N

1.3 CAS No.
111-46-6
1.4 CID
8117
1.5 Molecular Formula
C12H12 (isomer)
1.6 Inchi
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
1.7 InChkey
MTHSVFCYNBDYFN-UHFFFAOYSA-N
1.8 Canonical Smiles
C(COCCO)O
1.9 Isomers Smiles
C(COCCO)O
2. 3D Conformer
3. Properties
3.1 Melting Point
−10 °C(lit.)
3.2 Boiling Point
471.1°C at 760 mmHg
3.3 Vapour
0.01 mm Hg ( 20 °C)
3.4 Refractive Index
n20/D 1.447(lit.)
4. Safety and Handling
4.1 Risk Statements
22
4.2 Safety Statements
46
4.3 PackingGroup
Z01
4.4 Transport
225kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:106.12g/mol
  • Molecular Formula:C12H12
  • Compound Is Canonicalized:True
  • Exact Mass:106.063
  • Monoisotopic Mass:106.063
  • Complexity:26.1
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.7A^2
  • Heavy Atom Count:7
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAABgAA AAAAAAAAAAAAAAAAAAAAAAABEAAAAAACAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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