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627-77-0 molecular structure
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2-amino-5-(carbamoylamino)pentanoic acid

ChemBase ID: 102377
Molecular Formular: C6H13N3O3
Molecular Mass: 175.18572
Monoisotopic Mass: 175.09569129
SMILES and InChIs

SMILES:
NC(CCCNC(=O)N)C(=O)O
Canonical SMILES:
NC(=O)NCCCC(C(=O)O)N
InChI:
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKey:
RHGKLRLOHDJJDR-UHFFFAOYSA-N

Cite this record

CBID:102377 http://www.chembase.cn/molecule-102377.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-5-(carbamoylamino)pentanoic acid
IUPAC Traditional name
citrullin
Synonyms
DL-2-Amino-5-ureidovaleric acid
2-amino-5-ureidopentanoic acid
Citrulline
DL-CITRULLINE
(±)-2-Amino-5-ureidopentanoic acid
DL-Citrulline
(±)-2-氨基-5-脲戊酸
DL-2-氨基-5-脲戊酸
DL-瓜氨酸
CAS Number
627-77-0
EC Number
211-012-2
MDL Number
MFCD00007955
Beilstein Number
1725417, 1725415 R, 1725416 S
1725417
PubChem SID
162088655
PubChem CID
833
CHEBI ID
18211
CHEMBL
444814
Chemspider ID
810
DrugBank ID
DB00155
Gmelin ID
774677 S
IUPHAR ligand ID
722
KEGG ID
D07706
MeSH Name
Citrulline
Unique Ingredient Identifier
29VT07BGDA
Wikipedia Title
Citrulline

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2682476  H Acceptors
H Donor LogD (pH = 5.5) -3.9319353 
LogD (pH = 7.4) -3.9377463  Log P -3.9319577 
Molar Refractivity 41.329 cm3 Polarizability 16.298895 Å3
Polar Surface Area 118.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
White crystals expand Show data source
Melting Point
242-244 °C (dec.) expand Show data source
Partition Coefficient
-1.373 expand Show data source
pKa
2.508 expand Show data source
pKb
11.489 expand Show data source
Odor
Odourless expand Show data source
Heat Capacity
232.80 J K-1 mol-1 expand Show data source
Std molar entropy
254.4 J K-1 mol-1 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~99% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
NH2CONH(CH2)3CH(NH2)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02101394 external link
Purity: ~99%
MP Biomedicals - 05206147 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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