N1-cyclohexyl-2-methyl-propane-1,2-diamine hydrochloride

Iupac Name：[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

CAS No.：142340-99-6

Molecular Weight：501.477

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1. Names and Identifiers

1.1 Name: N1-cyclohexyl-2-methyl-propane-1,2-diamine hydrochloride
1.2 Synonyms: 1,2-propanediamine, N1 1,2-Propanediamine, N1-cyclohexyl-2-methyl-, (Hydrochloride) (1:2) 1,2-Propanediamine,N1-cyclohexyl-2-methyl-,dihydrochloride 1794-25-8

1.3 CAS No.: 142340-99-6

1.4 CID: 60871

1.5 Molecular Formula: C₂₂H₁₇OP (isomer)

1.6 Inchi: InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

1.7 InChkey: WOZSCQDILHKSGG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C

1.9 Isomers Smiles: CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C

2. 3D Conformer

3. Properties

3.1 Melting Point: 98-102℃

3.2 Boiling Point: 272.2°C at 760 mmHg

3.3 Vapour: 2.52E-16mmHg at 25°C

3.4 Refractive Index: 1.569

4. Safety and Handling

4.1 Risk Statements: R20/21/22

4.2 Safety Statements: 36/37

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：501.477g/mol
Molecular Formula：C_₂₂H_₁₇OP
Compound Is Canonicalized：True
XLogP3-AA：1.8
Exact Mass：501.199
Monoisotopic Mass：501.199
Complexity：706
Rotatable Bond Count：15
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：12
Topological Polar Surface Area：167A^2
Heavy Atom Count：34
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： AAADcfB7vAIAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHggQACAADgjhlwcH+L9MFRCo QQbxbICAgC0REKABUCEoVBCSSABASEAVBAgIAALUACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

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