(1S,2R)-(-)-cis-1-Amino-2-indanol structure

3D Mol Similar

(1S,2R)-(-)-cis-1-Amino-2-indanol

Iupac Name：(1S,2R)-1-amino-2,3-dihydro-1H-inden-2-ol

CAS No.: 126456-43-7

Molecular Weight：149.193

Modify Date.: 2022-11-22 19:25

Introduction:

white to light yellow crystal powder

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1. Names and Identifiers

1.1 Name: (1S,2R)-(-)-cis-1-Amino-2-indanol
1.2 Synonyms: (-)-cis-1-Aminoindan-2-ol (1S)-Amino-(2R)-indanol (1S,2R)-(-)-1-Amino-2-indanol (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol (1S,2R)-1-Amino-2,3-dihydro-1-inden-2-ol (1S,2R)-1-Amino-2-hydroxyindan (1S,2R)-1-Aminoindan-2-ol (1S,2R)-cis-1-Amino-2-indanol (1S-cis)-1-Amino-2-indanol (2R-cis)-1-Amino-2,3-dihydro-1H-inden-2-ol [(1S,2R)-2-Hydroxy-2,3-dihydro-1H-inden-1-yl]amine 1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1S,2R)- 1H-Inden-2-ol, 1-amino-2,3-dihydro-, (1S-cis)- 2(R)-Hydroxy-1(S)-aminoindan 2(R)-Hydroxy-1(S)-aminoindane cis-(1S,2R)-1-Amino-2-indanol

1.3 CAS No.: 126456-43-7

1.4 CID: 9866743

1.5 EINECS(EC#): 422-660-2; 603-144-8

1.6 Molecular Formula: C9H11NO (isomer)

1.7 Inchi: InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9+/m1/s1

1.8 InChkey: LOPKSXMQWBYUOI-BDAKNGLRSA-N

1.9 Canonical Smiles: C1C(C(C2=CC=CC=C21)N)O

1.10 Isomers Smiles: C1[C@H]([C@H](C2=CC=CC=C21)N)O

2. Properties

2.1 Density: 1.212

2.1 Melting point: 117-121℃

2.1 Boiling point: 290.031 °C at 760 mmHg

2.1 Refractive index: 1.5760 (estimate)

2.1 Flash Point: 129.207 °C

2.1 Precise Quality: 149.08400

2.1 PSA: 46.25000

2.1 logP: 1.30370

2.1 Appearance: White to light beige Powder

2.2 Storage: Air Sensitive. Store under Nitrogen. Ambient temperatures.

2.3 Chemical Properties: white to light yellow crystal powder (1S,2R)-(-)-cis-1-Amino-2-indanolSupplier

2.4 Color/Form: Powder

2.5 pKa: 14.79±0.40(Predicted)

2.6 Water Solubility: slightly soluble

3. Use and Manufacturing

3.1 GHS Classification: Signal: Danger
GHS Hazard Statements
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P305+P351+P338, P310, P321, P333+P313, P363, and P501

4. Safety and Handling

4.1 Hazard Codes: Xn

4.1 Risk Statements: R20/21/22;R36/37/38

4.1 Safety Statements: S26;S36/37/39

4.1 Hazard Class: 8

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 3259

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: NK7525500

4.1 Safety: Hazard Codes:?Xi,Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38:Irritating to eyes, respiratory system and skin.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
F: 10-23

4.2 Specification: ?1H-Inden-2-ol,1-amino-2,3-dihydro-, (1S,2R)- , with CAS number of 126456-43-7, can be called (1S,2R)-(-)-Cis-1-amino-2-hydroxyindane ; (1s,2r)-(-)-cis-1-amino-2-indanol ; (1s,2r)-cis-1-amino-2-indanol ; (1s,2r)-(-)-cis-1-aminoindan-2-ol ; (1s,2r)-(+)-cis-1-aminoindan-2-ol ; (1s,2r)-1-amino-2,3-dihydro-1h-inden-2-ol ; (1s,2r)-(-)-1-amino-2-hydroxyindan ; (1s,2r)-1-amino-2-hydroxyindane . It is a white to light yellow crystal powder.

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

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6. Other Information

6.0 BRN: 4292559

6.1 Chemical Properties: white to light yellow crystal powder

7. Computational chemical data

Molecular Weight: 149.193g/mol
Molecular Formula: C₉H₁₁NO
Compound Is Canonicalized: True
XLogP3-AA: 0.2
Exact Mass: 149.084063974
Monoisotopic Mass: 149.084063974
Complexity: 149
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 46.2
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 2
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: AAADccByIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAHgAQCAAADDzhmAYwAIBAAgCAAiBCAACCAAAgAAAIiIAABIgKMCKAkRGAYABk0AEIiAeQ0KAOgAAAAAAQAAAAAAAAACAAAKAACQgAAA==

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(1S,2R)-(-)-cis-1-Amino-2-indanol