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3-Amino-1-hydroxyadamantane structure
3-Amino-1-hydroxyadamantane structure

3-Amino-1-hydroxyadamantane

Iupac Name:3-aminoadamantan-1-ol
CAS No.: 702-82-9
Molecular Weight:167.252
Modify Date.: 2023-02-22 17:23
Introduction: As reagent, 3-Amino-1-hydroxyadamantane can be used in the preparation of Vildagliptin. View more+
1. Names and Identifiers
1.1 Name
3-Amino-1-hydroxyadamantane
1.2 Synonyms

(1r,3r,5R,7S)-3-Amino-1-adamantanol (1s,3r,5R,7S)-3-Amino-1-adamantanol (1S,3R,5R,7S)-3-aminoadamantan-1-ol (3-Hydroxyadamantan-1-yl)amine 1-Adamantanol, 3-amino- 1-AMINO-3-ADAMANTANOL 1-AMINO-3-HYDROXYADAMANTANE 3-Amino-1-adamantanol 3-Amino-1-hydroxyadamantane 3-AMINOADAMANTAN-1-OL 3-Aminotricyclo[3.3.1.13,7]decan-1-ol 3-Hydroxy 1-amino adamantine 3-Hydroxy-1-aminoadamantane AKOS BB-9784 CHEMBRDG-BB 4003530 MFCD01821204 Tricyclo[3.3.1.1]decan-1-ol, 3-amino- Tricyclo[3.3.1.1]decan-1-ol, 3-amino-, (5R,7S)- Tricyclo[3.3.1.13,7]decan-1-ol, 3-amino- Tricyclo[3.3.1.13,7]decan-1-ol, 3-amino-, (5R,7S)-

1.3 CAS No.
702-82-9
1.4 CID
658645
1.5 EINECS(EC#)
615-098-6
1.6 Molecular Formula
C10H17NO (isomer)
1.7 Inchi
InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2
1.8 InChkey
DWPIPTNBOVJYAD-UHFFFAOYSA-N
1.9 Canonical Smiles
C1C2CC3(CC1CC(C2)(C3)O)N
1.10 Isomers Smiles
C1C2CC3(CC1CC(C2)(C3)O)N
2. Properties
2.1 Density
1.252
2.1 Melting point
265℃
2.1 Boiling point
266.8 °C at 760 mmHg
2.1 Refractive index
1.624
2.1 Flash Point
115.2 °C
2.1 Precise Quality
167.13100
2.1 PSA
46.25000
2.1 logP
1.72910
2.1 Appearance
White powder
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
White solid
2.4 Color/Form
Powder
2.5 pKa
15.07±0.40(Predicted)
2.6 Water Solubility
Soluble in organic solvents,insoluble in water.
3. Use and Manufacturing
3.1 Usage
As reagent, 3-Amino-1-hydroxyadamantane can be used in the preparation of Vildagliptin.
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Risk Statements
36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
4.1 Safety

Safety Information about 3-Aminoadamantan-1-ol (CAS NO.702-82-9):
Hazard Codes:?IrritantXi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant
HazardClass: IRRITANT

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Precursor and Product
8. Other Information
8.0 Usage
It is employed in the synthesis of inhibitors with antihyperglycemic properties. vil- dagliptin is synthesised from 3-Amino-1-adamantanol.
9. Computational chemical data
  • Molecular Weight: 167.252g/mol
  • Molecular Formula: C10H17NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.5
  • Exact Mass: 167.131014166
  • Monoisotopic Mass: 167.131014166
  • Complexity: 212
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 46.2
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAAAAAAAHgAQCAAADcyBgAAAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAQAAGEAAAAAGQ0PEOAAAAAAAAAAAAAAaEAAAAAAAAAAAAAA==
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