CAS 380430-55-7|[2-amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride|2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride|2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride...

Molecular Formula

C₈H₁₁BClNO₄

Molecular Mass

231.44124

Exact Mass

231.04696592

InChI

InChI=1S/C8H10BNO4.ClH/c1-14-8(11)5-2-3-6(9(12)13)7(10)4-5;/h2-4,12-13H,10H2,1H3;1H

InChIKey

IDUSDMZTKZZVAW-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1ccc(c(c1)N)B(O)O.Cl

Isomeric Smiles

O=C(c1ccc(c(c1)N)B(O)O)OC.Cl

JChem

Acid pKa

8.602398

H Acceptors

H Donor

LogD (pH = 5.5)

1.0038157

LogD (pH = 7.4)

0.9779071

Log P

1.0042

Molar Refractivity

47.3292

Polarizability

19.139017

Polar Surface Area

92.78

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

16427083

IUPAC name

[2-amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride

Synonyms

2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride2-Borono-5-(methoxycarbonyl)aniline hydrochlorideMethyl 3-amino-4-boronobenzoate hydrochloride2-氨基-4-(甲氧基羰基)苯硼酸盐酸盐2-Amino-4-(methoxycarbonyl)benzeneboronic acid hydrochloride(2-AMINO-4-METHOXYCARBONYLPHENYL)BORONIC ACID HYDROCHLORIDE

IUPAC Traditional name

2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride

MDL Number

CAS Number

PubChem SID

PubChem CID

Physical Property

Melting Point

200-204°C

Safety Information

Storage Warning

Harmful/Irritant/Keep Cold/Store under Argon

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

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

GHS Pictograms

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

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

TSCA Listed

否

Product Information

Purity

95%

98%

No Data Available

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Academic Data

PubChem

16427083

IUPAC name

[2-amino-4-(methoxycarbonyl)phenyl]boronic acid hydrochloride

Synonyms

IUPAC Traditional name

2-amino-4-(methoxycarbonyl)phenylboronic acid hydrochloride

MDL Number

CAS Number

PubChem SID

PubChem CID

Physical Property

Melting Point

200-204°C

Safety Information

Storage Warning

Harmful/Irritant/Keep Cold/Store under Argon

Safety Statements

26-37-60

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

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

GHS Pictograms

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

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

TSCA Listed

否

Product Information

Purity

95%

98%

No Data Available

Click here to submit data

Molecule

ID:74651