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Cyclohexanemethanol, a-methyl-, (aS)- structure
Cyclohexanemethanol, a-methyl-, (aS)- structure

Cyclohexanemethanol, a-methyl-, (aS)-

Iupac Name:pyridine-4-carbohydrazide
CAS No.:54-85-3
Molecular Weight:137.14
1. Names and Identifiers
1.1 Name
Cyclohexanemethanol, a-methyl-, (aS)-
1.2 Synonyms

(1S)-1-cyclohexylethan-1-ol (1S)-1-CYCLOHEXYLETHANOL (aS)-a-Methylcyclohexanemethanol (S)-1-Cyclohexylethan-1-ol (S)-1-Cyclohexylethanol (S)-a-Methylcyclohexanemethanol 1-Cyclohexylethanol, (S)- 3113-98-2 AKOS016844268 CS-0113154 Cyclohexanemethanol, alpha-methyl-, (S)- Cyclohexanemethanol, a-methyl-, (S)-(+)- (8CI) Cyclohexanemethanol,a-methyl-, (S)- EN300-89234 NE24624 UNII-Z3IVL7TV2X Z3IVL7TV2X ZINC1700004

1.3 CAS No.
54-85-3
1.4 CID
3767
1.5 EINECS(EC#)
600-883-8
1.6 Molecular Formula
C30H42N4O6 (isomer)
1.7 Inchi
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
1.8 InChkey
QRXWMOHMRWLFEY-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CN=CC=C1C(=O)NN
1.10 Isomers Smiles
C1=CN=CC=C1C(=O)NN
2. 3D Conformer
3. Properties
3.1 Density
1.25
3.2 Melting Point
171-173 °C(lit.)
3.3 Boiling Point
374.4°Cat760mmHg
3.4 Refractive Index
1.6910 (estimate)
4. Safety and Handling
4.1 Risk Statements
22-38-40-36/37/38
4.2 Safety Statements
37-36/37/39-26
4.3 PackingGroup
III
4.4 Transport
2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

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.

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/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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:137.14g/mol
  • Molecular Formula:C30H42N4O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.7
  • Exact Mass:137.059
  • Monoisotopic Mass:137.059
  • Complexity:120
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:68A^2
  • Heavy Atom Count:10
  • 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: AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAYAAAADADBmgQ8gJJqEACo AjF3VACCgCA1AiIa+CE4ZNgIIHLAlZGEIQhggADIyYYUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • I have to identify delocalized electron pairs in Isoniazid (pairs not shown in the image below): I know the nitrogen in the ring has a localized electron pair, since it already forms a pi bond. I'm confused about the other two nitrogen atoms. When we draw one of the resonance structures, we can see...
  • I'm asking as I fear that the 2-chloropropane might react with the pyridine ring to form k-isopropylpridine-4-carbohydrazidine where k=2,3,5. Or that no reaction will take place. Figure 1: Isoniazid Figure 2: Iproniazid Figure 3: 2-chloropropane
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