Beta-Aminobutyric Acid

HCID 10932
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Basic information

CAS
2835-82-7
Standard SMILES
CC(N)CC(=O)O
InChIKey
OQEBBZSWEGYTPG-UHFFFAOYSA-N
Molecular formula
C4H9NO2
Average molar mass
103.12 g/mol
Monoisotopic mass
103.06332853

Overview

3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a monocarboxylic acid and a beta-amino acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

Names & identifiers

Preferred name
Beta-Aminobutyric Acid
IUPAC
3-aminobutanoic acid
English name
DL-3-Aminobutyric acid
Molecular formula
C4H9NO2
Molecular weight
103.12

Names & synonyms

3-Aminobutanoic acid541-48-03-Aminobutyric acidbeta-Aminobutyric acidButanoic acid, 3-amino-3-methyl-beta-alanineNSC-773804282SA5CTSDTXSID4040975CHEBI:37081BABA cpdRefChem:567257
Show more names
DL-BABAH-DL-ABU(3)-OHH-DL-BETA-ABU-OHH-DL-ABU(BETA)-OH3-Methyl-b-alanine3-AMINOBUTYLIC ACIDRARECHEM AK HD C012DL-beta-homo-alanine
DTXCID2020975208-783-2220-617-0DL-3-Aminobutyric acid2835-82-7DL-3-AMINO-N-BUTYRIC ACIDDL-3-aminobutanoic acidBABA

Database identifiers

CAS
2835-82-7、541-48-0
PubChem CID
10932
DTXSID
DTXSID4040975
ChEMBL
CHEMBL1995111
ChEBI
CHEBI:37081
UNII
4282SA5CTS
EC Number
208-783-2、220-617-0
Nikkaji
J2.640I

Properties

Computed structural properties

XLogP
-3.1
Topological polar surface area
63.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

Solubility1000 mg/mL at 25 °C
Melting Point193.0 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
189 °C · 189 °C (dec.)(lit.)
alpha
20 · [α]D20 0.0±0.1° (c=2, H2O)
Density
1.23 · 1.2300 (estimate)
refractive index
1.465 · 1.4650 (estimate)
solubility
soluble
pka
2 · pK2: 10.14(0) (25°C)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationButanoic acid, 3-amino-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
rtecs
EK7713333
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
26-24/25-22-36

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

General Manufacturing InformationButanoic acid, 3-amino-: INACTIVE

Upstream & downstream products

Downstream products

Suppliers97 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

Related reactions

20 records
New reaction record

Compound notes

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