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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

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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：C_₁₂H_₁₂
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3. Properties

3.1 Melting Point

3.2 Boiling Point

3.4 Refractive Index

4. Safety and Handling

4.1 Risk Statements

4.2 Safety Statements

4.3 PackingGroup

6.Computational chemical data

7.Similar Structures Products

8.Recommended Suppliers