Benzenecarboximidamide,N-2-benzothiazolyl-

Iupac Name：(3S)-3-(aminomethyl)-5-methylhexanoic acid

CAS No.：148553-50-8

Molecular Weight：159.22608

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1. Names and Identifiers

1.1 Name: Benzenecarboximidamide,N-2-benzothiazolyl-
1.2 Synonyms: 2522-25-0 AC1L5QIP Benzamidine,N-2-benzothiazolyl- (7CI) Benzenecarboximidamide,n-2-benzothiazolyl- DS-006865 HE242180 N'-(1,3-benzothiazol-2-yl)benzamidine n'-(1,3-benzothiazol-2-yl)benzenecarboximidamide NSC 79003

1.3 CAS No.: 148553-50-8

1.4 CID: 5486971

1.5 EINECS(EC#): 224-818-4

1.6 Molecular Formula: C₁₄H₈CLF₆NO₂S (isomer)

1.7 Inchi: InChI=1/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

1.8 InChkey: AYXYPKUFHZROOJ-ZETCQYMHSA-N

1.9 Canonical Smiles: CC(C)CC(CC(=O)O)CN

1.10 Isomers Smiles: CC(C)C[C@@H](CC(=O)O)CN

2. 3D Conformer

3. Properties

3.1 Melting Point: 194-196°C

3.2 Vapour: 0.00153mmHg at 25°C

3.3 Refractive Index: 1.464

3.4 Flash Point: 165.9°C

3.5 Alpha: D23 +10.52° (c = 1.06 in water)

4. Safety and Handling

4.1 Risk Statements: 63-48/22-39/23/24/25-23/24/25-11

4.2 Safety Statements: 22-36/37-45-16-7

4.3 Hazard Note: H318; H361

4.4 Transport: UN1230 - class 3 - PG 2 - Methanol, solution

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage H361 Suspected of damaging fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	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. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	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. Computational chemical data

Molecular Weight：159.22608g/mol
Molecular Formula：C_₁₄H_₈CLF_₆NO_₂S
Exact Mass：159.125929
Monoisotopic Mass：159.125929
Complexity：123
Rotatable Bond Count：5
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：63.3
Heavy Atom Count：11
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：1

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