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Home> Encyclopedia >   /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Vitamins, Amino Acids and Coenzymes  /  Organic Intermediates  /  Organic Intermediate
AM98511 structure
AM98511 structure

AM98511

Iupac Name:adamantan-1-amine;hydrochloride
CAS No.: 665-66-7
Molecular Weight:187.711
Modify Date.: 2022-03-05 09:20
1. Names and Identifiers
1.1 Name
AM98511
1.2 Synonyms

ZINC95075604

1.3 CAS No.
665-66-7
1.4 CID
64150
1.5 Molecular Formula
C8H8F3N3O2 (isomer)
1.6 Inchi
InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H
1.7 InChkey
WOLHOYHSEKDWQH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C2CC3CC1CC(C2)(C3)N.Cl
1.9 Isomers Smiles
C1C2CC3CC1CC(C2)(C3)N.Cl
2. Properties
3.1 Melting point
300℃
3.1 Refractive index
1.558
3.1 Vapour pressure
0.13 mm Hg at 25 deg C (est)
3.1 Precise Quality
187.11300
3.1 PSA
26.02000
3.1 logP
3.41620
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
22-36/37-36
4.1 Hazard Class
IRRITANT
4.1 Hazard Declaration
H302
4.1 RIDADR
UN 1759 8 / PGII
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
AU4375000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Serious eye damage, Category 1

Reproductive toxicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H361 Suspected of damaging fertility or the unborn child

H402 Harmful to aquatic life

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P201 Obtain special instructions before use.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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

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: 187.711g/mol
  • Molecular Formula: C8H8F3N3O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 187.1127773
  • Monoisotopic Mass: 187.1127773
  • Complexity: 144
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 26
  • 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: 2
  • CACTVS Substructure Key Fingerprint: AAADceByAAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAAAAAAAHAAQAAAADYiBAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAEAAAAAEQgMAOAAAAAAAAAAAAAASAAAAAAAAAAAAAAA==
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