(S)-2-Aminobutyramide hydrochloride structure

3D Mol Similar

(S)-2-Aminobutyramide hydrochloride

Iupac Name：(2S)-2-aminobutanamide;hydrochloride

CAS No.: 7682-20-4

Molecular Weight：138.595

Modify Date.: 2022-11-29 03:50

Introduction:

Levetiracetam intermediate

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1. Names and Identifiers

1.1 Name: (S)-2-Aminobutyramide hydrochloride
1.2 Synonyms: (2S)-2-Aminobutanamide hydrochloride (S)-(+)-2-Aminobutanamide hydrochloride (S)-2-Aminobutanamide hydrochloride ABAH Butanamide, 2-amino-, hydrochloride (1:1), (2S)- Butanamide, 2-amino-, monohydrochloride, (2S)- Butanamide, 2-amino-, monohydrochloride, (S)- Butanamide, 2-amino-,monohydrochloride, (S)- Butanamide,2-amino-, monohydrochloride, (2S)- (9CI) Butyramide, 2-amino-, monohydrochloride, L- Butyramide, 2-amino-, monohydrochloride, L- (8CI)

1.3 CAS No.: 7682-20-4

1.4 CID: 11961924

1.5 EINECS(EC#): 471-490-5; 616-393-2

1.6 Molecular Formula: C4H11ClN2O (isomer)

1.7 Inchi: InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1

1.8 InChkey: HDBMIDJFXOYCGK-DFWYDOINSA-N

1.9 Canonical Smiles: CCC(C(=O)N)N.Cl

1.10 Isomers Smiles: CC[C@@H](C(=O)N)N.Cl

2. Properties

2.1 Melting point: 252-262 ℃

2.1 Boiling point: 245.7 oC at 760 mmHg

2.1 Flash Point: 245.7 oC at 760 mmHg

2.1 Precise Quality: 138.05600

2.1 PSA: 69.11000

2.1 logP: 1.41160

2.1 Appearance: white or off white solid

2.2 Storage: 2-8°C

2.3 Chemical Properties: Off-White Solid (S)-2-Aminobutyramide hydrochlorideSupplier

2.4 Stability: Stable. Incompatible with oxidizing agents.

2.5 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn

3.1 Signal Word: Warning

3.1 Risk Statements: R22

3.1 Safety Statements: 26-36/37

3.1 Hazard Declaration: H302-H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P301 + P312 + P330-P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory 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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. 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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5. Computational chemical data

Molecular Weight: 138.595g/mol
Molecular Formula: C₄H₁₁ClN₂O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 138.0559907
Monoisotopic Mass: 138.0559907
Complexity: 72.1
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 69.1
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 1
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: AAADccBjIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQCAABAAAAIAAEQEAAAAAAAAAAAAIGAAAAAQBAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==