CAS 95211-68-0|2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide|2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide|2-amino-6-methyl-4,5,6,7-tetrahydro-1-...

Molecular Formula

C₁₀H₁₄N₂OS

Molecular Mass

210.29596

Exact Mass

210.08268408

InChI

InChI=1S/C10H14N2OS/c1-5-2-3-6-7(4-5)14-10(12)8(6)9(11)13/h5H,2-4,12H2,1H3,(H2,11,13)

InChIKey

LSRQCZCDBRHPHQ-UHFFFAOYSA-N

Canonic Smiles

CC1CCc2c(C1)sc(c2C(=O)N)N

Isomeric Smiles

c1(c(sc2c1CCC(C2)C)N)C(=O)N

JChem

Acid pKa

15.374338

H Acceptors

H Donor

LogD (pH = 5.5)

2.4631107

LogD (pH = 7.4)

2.4631107

Log P

2.4631107

Molar Refractivity

58.0714

Polarizability

21.30526

Polar Surface Area

69.11

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2852749

IUPAC name

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Synonyms

2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

IUPAC Traditional name

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

PubChem SID

160977839

MDL Number

MFCD00617279

CAS Number

95211-68-0

Safety Information

MSDS Link

Download link

TSCA Listed

false

否

Storage Warning

IRRITANT

GHS Hazard statements

H315-H319-H335

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501A

36/37/38

26-37

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

1.087

2.289

188 - 190°C

177-181°C

Product Information

95+%

95%

96%

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Academic Data

PubChem

2852749

IUPAC name

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Synonyms

IUPAC Traditional name

2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

PubChem SID

160977839

MDL Number

MFCD00617279

CAS Number

95211-68-0

No Data Available

Click here to submit data

Safety Information

MSDS Link

Download link

TSCA Listed

false

否

Storage Warning

IRRITANT

GHS Hazard statements

H315-H319-H335

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501A

36/37/38

26-37

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Physical Property

1.087

2.289

188 - 190°C

177-181°C

Product Information

95+%

95%

96%

Molecule

ID:14532