3D Mol Similar

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+

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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:?Xi
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

View all

6. Synthesis Route

702-82-9Total: 3 Synthesis Route

665-66-7 370 Suppliers

702-82-9 263 Suppliers

Literatures:
Lavrova, L. N.; Indulen, M. K.; Ryazantseva, G. M.; Korytnyi, V. S.; Yashunskii, V. G. Pharmaceutical Chemistry Journal, 1990 , vol. 24, # 1 p. 35 - 39 Khimiko-Farmatsevticheskii Zhurnal, 1990 , vol. 24, # 1 p. 29 - 31
Yield: ~90%

768-94-5 210 Suppliers

702-82-9 263 Suppliers

Literatures:
Khusnutdinov; Shchadneva; Mukhametshina; Dzhemilev Russian Journal of Organic Chemistry, 2009 , vol. 45, # 8 p. 1137 - 1142
Yield: ~82%

67496-92-8

702-82-9 263 Suppliers

Literatures:
Daicel Chemical Industries, Ltd.; Ishii, Yasutaka Patent: EP915077 A1, 1999 ;
Yield: ~97%

7. Precursor and Product

precursor:

768-94-5

665-66-7

67496-92-8

product :

778-10-9

274901-16-5

1036959-23-5

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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3-Amino-1-adamantanol CAS 702-82-9